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

C23H30N6O3S — CID 90369570

IUPAC1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1
InChIInChI=1S/C23H30N6O3S/c24-14-16-6-4-5-9-21(16)29-15-20(22(25)30)23(27-29)26-17-10-12-19(13-11-17)33(31,32)28-18-7-2-1-3-8-18/h10-13,15-16,18,21,28H,1-9H2,(H2,25,30)(H,26,27)/t16-,21+/m1/s1
InChIKeyHKGKCJWJDDZLGN-IERDGZPVSA-N
MW470.60 g/mol
LogP3.59
Rot. Bonds7

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

1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide (PubChem CID 90369570) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide
PubChem CID90369570
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1
InChIInChI=1S/C23H30N6O3S/c24-14-16-6-4-5-9-21(16)29-15-20(22(25)30)23(27-29)26-17-10-12-19(13-11-17)33(31,32)28-18-7-2-1-3-8-18/h10-13,15-16,18,21,28H,1-9H2,(H2,25,30)(H,26,27)/t16-,21+/m1/s1
InChIKeyHKGKCJWJDDZLGN-IERDGZPVSA-N
XLogP3.59
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide (CID 90369570) is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide?
The InChIKey is HKGKCJWJDDZLGN-IERDGZPVSA-N. The full InChI is InChI=1S/C23H30N6O3S/c24-14-16-6-4-5-9-21(16)29-15-20(22(25)30)23(27-29)26-17-10-12-19(13-11-17)33(31,32)28-18-7-2-1-3-8-18/h10-13,15-16,18,21,28H,1-9H2,(H2,25,30)(H,26,27)/t16-,21+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(cyclohexylsulfamoyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90369570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).