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Chemical ID: 5880505

CCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3ccc(cc3Cl)Cl

Chemical ID:

5880505

Name [?]:

2,4-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)c3ccc(cc3Cl)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,22,23,24,2,17,16,18,15,29,28,3,31,10,5,30,27,19,32,14,11,9,6,25,21,34,20,33,8,12,4,13,7,26/E:(2,3,4)/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;s32;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	14.9581
Area:	755.963
Solvation:	-3.94098
Coulombic:	-45.6577

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value