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Chemical ID: 5881907

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)C(Cc3ccccc3)NC(=O)c4ccccc4Cl

Chemical ID:

5881907

Name [?]:

2-chloro-N-[1-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoyl]-2-phenyl-ethyl]-benzamide

SMILES [?]:

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)C(Cc3ccccc3)NC(=O)c4ccccc4Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,14,15,16,25,24,26,4,33,34,5,3,23,27,32,35,6,21,10,2,22,31,36,20,7,11,9,29,18,13,37,28,17,12,8,30,19/E:(2,3,4)(6,7)(13,14)/rA:37cCCCCCCCNCCCNCCCCNCOCCCCCCCCNCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s20;s28;d29;s29;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁ClN₄O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	14.7594
Area:	740.723
Solvation:	-3.75864
Coulombic:	-51.3414

Bond Count [?]

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

Chemical Properties

Molecular Weight:	515.046
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.51
LogP (Chemaxon):	7.16

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