1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide

C28H33N7O4S — CID 90369470

IUPAC1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide
SMILESCOc1cccc(N2CCN(S(=O)(=O)c3ccc(Nc4nn([C@@H]5CCCC[C@@H]5C#N)cc4C(N)=O)cc3)CC2)c1
InChIInChI=1S/C28H33N7O4S/c1-39-23-7-4-6-22(17-23)33-13-15-34(16-14-33)40(37,38)24-11-9-21(10-12-24)31-28-25(27(30)36)19-35(32-28)26-8-3-2-5-20(26)18-29/h4,6-7,9-12,17,19-20,26H,2-3,5,8,13-16H2,1H3,(H2,30,36)(H,31,32)/t20-,26-/m1/s1
InChIKeyQRAZIDFQDZRWTO-FQRUVTKNSA-N
MW563.68 g/mol
LogP3.50
Rot. Bonds8

About 1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide

1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide (PubChem CID 90369470) has the molecular formula C28H33N7O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is 1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide
PubChem CID90369470
Molecular FormulaC28H33N7O4S
Molecular Weight563.68 g/mol
Exact Mass563.23
IUPAC Name1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide
SMILESCOc1cccc(N2CCN(S(=O)(=O)c3ccc(Nc4nn([C@@H]5CCCC[C@@H]5C#N)cc4C(N)=O)cc3)CC2)c1
InChIInChI=1S/C28H33N7O4S/c1-39-23-7-4-6-22(17-23)33-13-15-34(16-14-33)40(37,38)24-11-9-21(10-12-24)31-28-25(27(30)36)19-35(32-28)26-8-3-2-5-20(26)18-29/h4,6-7,9-12,17,19-20,26H,2-3,5,8,13-16H2,1H3,(H2,30,36)(H,31,32)/t20-,26-/m1/s1
InChIKeyQRAZIDFQDZRWTO-FQRUVTKNSA-N
XLogP3.50
TPSA146.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide
CID 90369664
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
1-(2-cyanocyclohexyl)-3-[(6-cyano-5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 89463355
3-anilino-1-[(1S,2S,5S)-2-cyano-5-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471374
1-(2-cyanocyclohexyl)-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 89464190
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471044
1-[(2S)-2-cyanocyclohexyl]-3-[(1,1-dioxo-1-benzothiophen-5-yl)amino]pyrazole-4-carboxamide
CID 90367200
1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367338
3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 71536117
(3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid
CID 121480566
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
2-[4-(3-methoxyphenyl)piperazin-1-yl]cyclopentane-1-carbonitrile
CID 43291800

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide (CID 90369470) is 1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide is COc1cccc(N2CCN(S(=O)(=O)c3ccc(Nc4nn([C@@H]5CCCC[C@@H]5C#N)cc4C(N)=O)cc3)CC2)c1.
What is the InChIKey of 1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide?
The InChIKey is QRAZIDFQDZRWTO-FQRUVTKNSA-N. The full InChI is InChI=1S/C28H33N7O4S/c1-39-23-7-4-6-22(17-23)33-13-15-34(16-14-33)40(37,38)24-11-9-21(10-12-24)31-28-25(27(30)36)19-35(32-28)26-8-3-2-5-20(26)18-29/h4,6-7,9-12,17,19-20,26H,2-3,5,8,13-16H2,1H3,(H2,30,36)(H,31,32)/t20-,26-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide?
1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90369470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).