1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C24H24ClFN6O — CID 89462314

IUPAC1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H24ClFN6O/c25-16-2-1-3-20(14-16)29-19-8-10-24(11-9-19,12-13-27)32-15-21(22(28)33)23(31-32)30-18-6-4-17(26)5-7-18/h1-7,14-15,19,29H,8-12H2,(H2,28,33)(H,30,31)
InChIKeyFQPPASWITZMIMZ-UHFFFAOYSA-N
MW466.95 g/mol
LogP5.18
Rot. Bonds7

About 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89462314) has the molecular formula C24H24ClFN6O and a molecular weight of 466.95 g/mol. Its IUPAC name is 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89462314
Molecular FormulaC24H24ClFN6O
Molecular Weight466.95 g/mol
Exact Mass466.17
IUPAC Name1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C24H24ClFN6O/c25-16-2-1-3-20(14-16)29-19-8-10-24(11-9-19,12-13-27)32-15-21(22(28)33)23(31-32)30-18-6-4-17(26)5-7-18/h1-7,14-15,19,29H,8-12H2,(H2,28,33)(H,30,31)
InChIKeyFQPPASWITZMIMZ-UHFFFAOYSA-N
XLogP5.18
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.95
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 90367281
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 137655441
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524
1-[4-(Cyanomethyl)-1-(4-cyanophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71538758
1-[1-(Cyanomethyl)-4-(pyridin-3-ylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89461898
1-[1-(Cyanomethyl)-4-(2-fluoroanilino)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462000
1-[4-Anilino-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462029
1-[1-(Cyanomethyl)-4-(4,4-difluoropiperidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462070
3-Anilino-1-[4-(cyanomethyl)-1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89462078
1-[4-Anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462212
1-[1-(Cyanomethyl)-4-[(3-fluorophenyl)methylamino]cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89462216

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89462314) is 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is FQPPASWITZMIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O/c25-16-2-1-3-20(14-16)29-19-8-10-24(11-9-19,12-13-27)32-15-21(22(28)33)23(31-32)30-18-6-4-17(26)5-7-18/h1-7,14-15,19,29H,8-12H2,(H2,28,33)(H,30,31).
What are the key properties of 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 466.95 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloroanilino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89462314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).