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

C24H32N6O3S — CID 147522846

IUPAC1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)n1
InChIInChI=1S/C24H32N6O3S/c25-16-18-6-1-2-7-22(18)30-17-21(23(26)31)24(28-30)27-19-8-10-20(11-9-19)34(32,33)15-5-14-29-12-3-4-13-29/h8-11,17-18,22H,1-7,12-15H2,(H2,26,31)(H,27,28)/t18-,22+/m1/s1
InChIKeyFLMTXIWJTQQTLT-GCJKJVERSA-N
MW484.63 g/mol
LogP3.24
Rot. Bonds9

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

1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 147522846) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID147522846
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)n1
InChIInChI=1S/C24H32N6O3S/c25-16-18-6-1-2-7-22(18)30-17-21(23(26)31)24(28-30)27-19-8-10-20(11-9-19)34(32,33)15-5-14-29-12-3-4-13-29/h8-11,17-18,22H,1-7,12-15H2,(H2,26,31)(H,27,28)/t18-,22+/m1/s1
InChIKeyFLMTXIWJTQQTLT-GCJKJVERSA-N
XLogP3.24
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide
CID 152989344
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-(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-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367180
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
1-[(1S)-2-cyanocyclohexyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazole-4-carboxamide
CID 130285533
1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89470920

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide (CID 147522846) is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)CCCN3CCCC3)cc2)n1.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is FLMTXIWJTQQTLT-GCJKJVERSA-N. The full InChI is InChI=1S/C24H32N6O3S/c25-16-18-6-1-2-7-22(18)30-17-21(23(26)31)24(28-30)27-19-8-10-20(11-9-19)34(32,33)15-5-14-29-12-3-4-13-29/h8-11,17-18,22H,1-7,12-15H2,(H2,26,31)(H,27,28)/t18-,22+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 147522846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).