1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide

C21H26N6O3S — CID 90367202

IUPAC1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCC3CC3)cc2)n1
InChIInChI=1S/C21H26N6O3S/c22-11-15-3-1-2-4-19(15)27-13-18(20(23)28)21(26-27)25-16-7-9-17(10-8-16)31(29,30)24-12-14-5-6-14/h7-10,13-15,19,24H,1-6,12H2,(H2,23,28)(H,25,26)/t15-,19+/m0/s1
InChIKeySBEGGSQDRLDCKE-HNAYVOBHSA-N
MW442.55 g/mol
LogP2.67
Rot. Bonds8

About 1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide

1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide (PubChem CID 90367202) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide
PubChem CID90367202
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCC3CC3)cc2)n1
InChIInChI=1S/C21H26N6O3S/c22-11-15-3-1-2-4-19(15)27-13-18(20(23)28)21(26-27)25-16-7-9-17(10-8-16)31(29,30)24-12-14-5-6-14/h7-10,13-15,19,24H,1-6,12H2,(H2,23,28)(H,25,26)/t15-,19+/m0/s1
InChIKeySBEGGSQDRLDCKE-HNAYVOBHSA-N
XLogP2.67
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide (CID 90367202) is 1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide is N#C[C@@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCC3CC3)cc2)n1.
What is the InChIKey of 1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide?
The InChIKey is SBEGGSQDRLDCKE-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H26N6O3S/c22-11-15-3-1-2-4-19(15)27-13-18(20(23)28)21(26-27)25-16-7-9-17(10-8-16)31(29,30)24-12-14-5-6-14/h7-10,13-15,19,24H,1-6,12H2,(H2,23,28)(H,25,26)/t15-,19+/m0/s1.
What are the key properties of 1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide?
1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide has a molecular weight of 442.55 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).