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

C23H31N7O3S — CID 91819673

IUPAC1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)n1
InChIInChI=1S/C23H31N7O3S/c24-15-17-5-1-2-6-21(17)30-16-20(22(25)31)23(28-30)27-18-7-9-19(10-8-18)34(32,33)26-11-14-29-12-3-4-13-29/h7-10,16-17,21,26H,1-6,11-14H2,(H2,25,31)(H,27,28)/t17-,21+/m1/s1
InChIKeyIMXUCZXNNNQJGX-UTKZUKDTSA-N
MW485.61 g/mol
LogP2.35
Rot. Bonds9

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

1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide (PubChem CID 91819673) has the molecular formula C23H31N7O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide
PubChem CID91819673
Molecular FormulaC23H31N7O3S
Molecular Weight485.61 g/mol
Exact Mass485.22
IUPAC Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)n1
InChIInChI=1S/C23H31N7O3S/c24-15-17-5-1-2-6-21(17)30-16-20(22(25)31)23(28-30)27-18-7-9-19(10-8-18)34(32,33)26-11-14-29-12-3-4-13-29/h7-10,16-17,21,26H,1-6,11-14H2,(H2,25,31)(H,27,28)/t17-,21+/m1/s1
InChIKeyIMXUCZXNNNQJGX-UTKZUKDTSA-N
XLogP2.35
TPSA146.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide (CID 91819673) is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)n1.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide?
The InChIKey is IMXUCZXNNNQJGX-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H31N7O3S/c24-15-17-5-1-2-6-21(17)30-16-20(22(25)31)23(28-30)27-18-7-9-19(10-8-18)34(32,33)26-11-14-29-12-3-4-13-29/h7-10,16-17,21,26H,1-6,11-14H2,(H2,25,31)(H,27,28)/t17-,21+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 2.35, 9 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-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 91819673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).