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Chemical ID: 5885919

CCCCN(CC(=O)Nc1c(c(nn1c2ccccc2C)C)c3ccccc3)C(=O)c4ccc(cc4)Cl

Chemical ID:

5885919

Name [?]:

N-butyl-4-chloro-N-[[5-methyl-2-(o-tolyl)-4-phenyl-pyrazol-3-yl]carbamoylmethyl]benzamide

SMILES [?]:

CCCCN(CC(=O)Nc1c(c(nn1c2ccccc2C)C)c3ccccc3)C(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C30H31ClN4O2/c1-4-5-19-34(30(37)24-15-17-25(31)18-16-24)20-27(36)32-29-28(23-12-7-6-8-13-23)22(3)33-35(29)26-14-10-9-11-21(26)2/h6-18H,4-5,19-20H2,1-3H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,21,22,2,3,26,25,27,18,17,19,24,28,16,32,36,33,35,4,6,20,12,23,31,34,15,7,11,10,29,37,9,13,5,14,8,30/E:(7,8)(12,13)(15,16)(17,18)/rA:37nCCCCNCCONCCCNNCCCCCCCCCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s12;s11;s23;d24;s25;d26;d23s27;s5;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:	13.3585
Area:	712.174
Solvation:	-4.44581
Coulombic:	-45.741

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	515.046
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.14
LogP (Chemaxon):	6.22

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value