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Chemical ID: 5882577

CCCN(CC(=O)Nc1cc(nn1c2ccc(cc2C)C)c3ccccc3)C(=O)c4ccc(cc4)Cl

Chemical ID:

5882577

Name [?]:

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

SMILES [?]:

CCCN(CC(=O)Nc1cc(nn1c2ccc(cc2C)C)c3ccccc3)C(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C29H29ClN4O2/c1-4-16-33(29(36)23-11-13-24(30)14-12-23)19-28(35)31-27-18-25(22-8-6-5-7-9-22)32-34(27)26-15-10-20(2)17-21(26)3/h5-15,17-18H,4,16,19H2,1-3H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,21,20,2,25,24,26,23,27,16,31,35,32,34,15,3,18,10,5,17,19,22,30,33,11,14,9,6,28,36,8,12,4,13,7,29/E:(6,7)(8,9)(11,12)(13,14)/rA:36nCCCNCCONCCCNNCCCCCCCCCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s17;s11;s22;d23;s24;d25;d22s26;s4;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉ClN₄O₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	15.2592
Area:	765.071
Solvation:	-3.8676
Coulombic:	-46.6446

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	501.019
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.86
LogP (Chemaxon):	6.52

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