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Chemical ID: 3965390

Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)I

Chemical ID:

3965390

Name [?]:

1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide

SMILES [?]:

Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)c4ccc(cc4)I

InChi [?]:

InChI=1/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,13,12,14,25,29,18,26,28,17,11,15,20,2,24,19,27,21,16,6,3,7,23,22,30,5,9,10,4,8/E:(3,4)(5,6)(8,9)(11,12)/rA:30nCCCNNCCONNCCCCCCCCCCCClClCCCCCCI/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s10;s11;s12;s13;s10s14;s4;s16;d17;s18;d19;d16s20;s21;s19;s3;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁Cl₂IN₄O
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3202
Area:	681.502
Solvation:	-2.71737
Coulombic:	-29.2299

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	555.238
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.54
LogP (Chemaxon):	5.83

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

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

Chemical Mix	Source	External ID	Descriptor	Value