Chemical ID: 4616078

Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)c3cc(ccc3C(=O)O)C(=O)O
Chemical ID:
4616078
Name [?]:
2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamoyl]terephthalic acid
SMILES [?]:
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)c3cc(ccc3C(=O)O)C(=O)O
InChi [?]:
InChI=1/C20H17N3O6/c1-11-16(18(25)23(22(11)2)13-6-4-3-5-7-13)21-17(24)15-10-12(19(26)27)8-9-14(15)20(28)29/h3-10H,1-2H3,(H,21,24)(H,26,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,8,12,11,13,10,14,21,22,19,2,20,9,23,18,3,16,4,27,24,15,7,6,17,5,28,29,25,26/E:(4,5)(6,7)(26,27)(28,29)/rA:29cCCCCONNCCCCCCCNCOCCCCCCCOOCOO/rB:s1;d2;s3;d4;s4;s2s6;s7;s6;s9;d10;s11;d12;d9s13;s3;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d24;s24;s20;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17N3O6
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:8.96053
Area:594.359
Solvation:-5.89845
Coulombic:-91.948
Bond Count [?]
All:31
Single:20
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:395.366
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:2.05
LogP (Chemaxon):1.03

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Descriptor Annotations

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