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Chemical ID: 5882054

CCCCN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)c3cccc(c3)Cl

Chemical ID:

5882054

Name [?]:

N-butyl-3-chloro-N-[(2-phenyl-5-tert-butyl-pyrazol-3-yl)carbamoylmethyl]benzamide

SMILES [?]:

CCCCN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C26H31ClN4O2/c1-5-6-15-30(25(33)19-11-10-12-20(27)16-19)18-24(32)28-23-17-22(26(2,3)4)29-31(23)21-13-8-7-9-14-21/h7-14,16-17H,5-6,15,18H2,1-4H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,22,23,24,2,3,18,17,19,29,28,30,16,20,4,32,11,6,27,31,15,12,10,7,25,21,33,9,13,5,14,8,26/E:(2,3,4)(8,9)(13,14)/rA:33nCCCCNCCONCCCNNCCCCCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s12;s21;s21;s21;s5;d25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁ClN₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4793
Area:	731.692
Solvation:	-3.81296
Coulombic:	-45.7646

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.003
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.8
LogP (Chemaxon):	5.92

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