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Chemical ID: 7966832

COc1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)C=CC(=O)O

Chemical ID:

7966832

Name [?]:

4-[5-(4-methoxyphenyl)-2-phenyl-pyrazol-3-yl]amino-4-oxo-but-2-enoic acid

SMILES [?]:

COc1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)C=CC(=O)O

InChi [?]:

InChI=1/C20H17N3O4/c1-27-16-9-7-14(8-10-16)17-13-18(21-19(24)11-12-20(25)26)23(22-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,21,24)(H,25,26)/b12-11+

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,19,5,7,4,8,23,24,10,6,14,3,9,11,21,25,20,13,12,22,26,27,2/E:(3,4)(5,6)(7,8)(9,10)(25,26)/rA:27nCOCCCCCCCCCNNCCCCCCNCOCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s11;s20;d21;s21;d23;s24;d25;s25;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;.6685,-.394,1.1202;1.1643,.5595,1.999;1.8411,.1668,3.1347;2.0266,-1.1888,3.3999;1.5273,-2.1437,2.516;.8471,-1.7451,1.3844;2.7547,-1.6145,4.6206;3.016,-2.9432,5.0043;3.7038,-2.9098,6.1767;3.8707,-1.6022,6.5208;3.2729,-.8143,5.529;4.5289,-1.1288,7.6631;4.4535,-1.839,8.8541;5.1041,-1.3698,9.9784;5.8295,-.194,9.9192;5.9065,.5154,8.7347;5.263,.0486,7.6054;4.1557,-4.0127,6.8959;3.9203,-5.2583,6.438;3.3135,-5.4186,5.3969;4.3993,-6.4275,7.2004;4.1647,-7.669,6.744;4.6433,-8.8373,7.5058;5.2496,-8.6771,8.546;4.408,-10.0827,7.0479;

Chemical Details

Atom Count

Formula:	C₁₄H₂₁NO₂
All Atoms:	44
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2439
Area:	600.572
Solvation:	-4.7704
Coulombic:	-60.8968

Bond Count [?]

All:	46
Single:	35
Double:	11
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	363.367
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.35
LogP (Chemaxon):	3.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value