1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide

C21H27N5O3S — CID 152989344

IUPAC1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESCC(C)CS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C21H27N5O3S/c1-14(2)13-30(28,29)17-9-7-16(8-10-17)24-21-18(20(23)27)12-26(25-21)19-6-4-3-5-15(19)11-22/h7-10,12,14-15,19H,3-6,13H2,1-2H3,(H2,23,27)(H,24,25)/t15-,19+/m1/s1
InChIKeyUVYPIVZIJNOZHS-BEFAXECRSA-N
MW429.55 g/mol
LogP3.41
Rot. Bonds7

About 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide

1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 152989344) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID152989344
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESCC(C)CS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C21H27N5O3S/c1-14(2)13-30(28,29)17-9-7-16(8-10-17)24-21-18(20(23)27)12-26(25-21)19-6-4-3-5-15(19)11-22/h7-10,12,14-15,19H,3-6,13H2,1-2H3,(H2,23,27)(H,24,25)/t15-,19+/m1/s1
InChIKeyUVYPIVZIJNOZHS-BEFAXECRSA-N
XLogP3.41
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide
CID 147522846
1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide
CID 90367202
1-(2-cyanocyclohexyl)-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide
CID 89464013
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide
CID 90369664
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 90355487
1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367180
1-(2-cyanocyclohexyl)-3-(pyridin-3-ylamino)pyrazole-4-carboxamide
CID 123527862
1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide
CID 90369470
1-[(1S,2S)-2-cyanocyclohexyl]-3-[(5-methyl-3-pyridinyl)amino]pyrazole-4-carboxamide
CID 90355888
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
1-[(1R,2R)-2-cyanocyclohexyl]-3-[[6-(difluoromethoxy)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 134142644

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide (CID 152989344) is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide is CC(C)CS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is UVYPIVZIJNOZHS-BEFAXECRSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14(2)13-30(28,29)17-9-7-16(8-10-17)24-21-18(20(23)27)12-26(25-21)19-6-4-3-5-15(19)11-22/h7-10,12,14-15,19H,3-6,13H2,1-2H3,(H2,23,27)(H,24,25)/t15-,19+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 152989344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).