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Chemical ID: 5882527

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)NC(=O)CN(CC(C)C)C(=O)c4ccc(cc4)Cl

Chemical ID:

5882527

Name [?]:

4-chloro-N-[[2-(2,4-dimethylphenyl)-5-phenyl-pyrazol-3-yl]carbamoylmethyl]-N-isobutyl-benzamide

SMILES [?]:

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)NC(=O)CN(CC(C)C)C(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C30H31ClN4O2/c1-20(2)18-34(30(37)24-11-13-25(31)14-12-24)19-29(36)32-28-17-26(23-8-6-5-7-9-23)33-35(28)27-15-10-21(3)16-22(27)4/h5-17,20H,18-19H2,1-4H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:27,28,1,8,17,16,18,15,19,3,32,36,33,35,4,7,11,25,23,26,2,6,14,31,34,12,5,10,21,29,37,20,13,24,9,22,30/E:(1,2)(6,7)(8,9)(11,12)(13,14)/rA:37nCCCCCCCCNCCCNCCCCCCNCOCNCCCCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s10;s20;d21;s21;s23;s24;s25;s26;s26;s24;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁ClN₄O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	15.4955
Area:	779.978
Solvation:	-4.00392
Coulombic:	-46.4785

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	515.046
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.16
LogP (Chemaxon):	6.92

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