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

C22H23N7O3S — CID 90369664

IUPAC1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)Nc3ccncc3)cc2)n1
InChIInChI=1S/C22H23N7O3S/c23-13-15-3-1-2-4-20(15)29-14-19(21(24)30)22(27-29)26-16-5-7-18(8-6-16)33(31,32)28-17-9-11-25-12-10-17/h5-12,14-15,20H,1-4H2,(H2,24,30)(H,25,28)(H,26,27)/t15-,20+/m1/s1
InChIKeyQYOLTLHSIVAINW-QRWLVFNGSA-N
MW465.54 g/mol
LogP3.18
Rot. Bonds7

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

1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide (PubChem CID 90369664) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide
PubChem CID90369664
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)Nc3ccncc3)cc2)n1
InChIInChI=1S/C22H23N7O3S/c23-13-15-3-1-2-4-20(15)29-14-19(21(24)30)22(27-29)26-16-5-7-18(8-6-16)33(31,32)28-17-9-11-25-12-10-17/h5-12,14-15,20H,1-4H2,(H2,24,30)(H,25,28)(H,26,27)/t15-,20+/m1/s1
InChIKeyQYOLTLHSIVAINW-QRWLVFNGSA-N
XLogP3.18
TPSA155.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-cyanocyclohexyl)-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide
CID 89464013
1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide
CID 90367202
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide
CID 152989344
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
1-(2-cyanocyclohexyl)-3-(pyridin-3-ylamino)pyrazole-4-carboxamide
CID 123527862
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide
CID 147522846
1-[(1S)-2-cyanocyclohexyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrazole-4-carboxamide
CID 130285533
1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 90355487
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-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367180
1-[(1R,2S)-2-cyanocyclohexyl]-3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylanilino]pyrazole-4-carboxamide
CID 90369470

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide (CID 90369664) is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)Nc3ccncc3)cc2)n1.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide?
The InChIKey is QYOLTLHSIVAINW-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H23N7O3S/c23-13-15-3-1-2-4-20(15)29-14-19(21(24)30)22(27-29)26-16-5-7-18(8-6-16)33(31,32)28-17-9-11-25-12-10-17/h5-12,14-15,20H,1-4H2,(H2,24,30)(H,25,28)(H,26,27)/t15-,20+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(pyridin-4-ylsulfamoyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90369664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).