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Chemical ID: 5982493

COc1cccc(c1)c2cc(n(n2)c3ccccc3)C(=O)NCc4ccc5c(c4)OCO5

Chemical ID:

5982493

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-phenyl-pyrazole-3-carboxamide

SMILES [?]:

COc1cccc(c1)c2cc(n(n2)c3ccccc3)C(=O)NCc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C25H21N3O4/c1-30-20-9-5-6-18(13-20)21-14-22(28(27-21)19-7-3-2-4-8-19)25(29)26-15-17-10-11-23-24(12-17)32-16-31-23/h2-14H,15-16H2,1H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,5,6,15,19,4,25,26,29,8,10,23,31,24,7,14,3,9,11,27,28,20,22,13,12,21,2,32,30/E:(3,4)(7,8)/rA:32nCOCCCCCCCCCNNCCCCCCCONCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s11;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s28;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5625
Area:	663.526
Solvation:	-6.02569
Coulombic:	-52.2463

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	427.452
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.82
LogP (Chemaxon):	3.96

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value