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Chemical ID: 5880644

CCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3cc(cc(c3)Cl)Cl

Chemical ID:

5880644

Name [?]:

3,5-dichloro-N-[[2-(2-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3cc(cc(c3)Cl)Cl

InChi [?]:

InChI=1/C25H27Cl3N4O2/c1-5-10-31(24(34)16-11-17(26)13-18(27)12-16)15-23(33)29-22-14-21(25(2,3)4)30-32(22)20-9-7-6-8-19(20)28/h6-9,11-14H,5,10,15H2,1-4H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,22,23,24,2,17,16,18,15,3,28,32,30,10,5,27,29,31,19,14,11,9,6,25,21,34,33,20,8,12,4,13,7,26/E:(2,3,4)(11,12)(17,18)(26,27)/rA:34nCCCNCCONCCCNNCCCCCCClCCCCCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s11;s21;s21;s21;s4;d25;s25;s27;d28;s29;d30;d27s31;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇Cl₃N₄O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1233
Area:	726.932
Solvation:	-4.04995
Coulombic:	-45.1173

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	521.866
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.48
LogP (Chemaxon):	6.56

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