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

C20H26N6O3S — CID 91819678

IUPAC1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESCC(C)NS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C20H26N6O3S/c1-13(2)25-30(28,29)16-9-7-15(8-10-16)23-20-17(19(22)27)12-26(24-20)18-6-4-3-5-14(18)11-21/h7-10,12-14,18,25H,3-6H2,1-2H3,(H2,22,27)(H,23,24)/t14-,18+/m1/s1
InChIKeyOVGDWSJGJMBGIK-KDOFPFPSSA-N
MW430.53 g/mol
LogP2.67
Rot. Bonds7

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

1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide (PubChem CID 91819678) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide
PubChem CID91819678
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESCC(C)NS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C20H26N6O3S/c1-13(2)25-30(28,29)16-9-7-15(8-10-16)23-20-17(19(22)27)12-26(24-20)18-6-4-3-5-14(18)11-21/h7-10,12-14,18,25H,3-6H2,1-2H3,(H2,22,27)(H,23,24)/t14-,18+/m1/s1
InChIKeyOVGDWSJGJMBGIK-KDOFPFPSSA-N
XLogP2.67
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
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-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide (CID 91819678) is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide is CC(C)NS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1.
What is the InChIKey of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide?
The InChIKey is OVGDWSJGJMBGIK-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-13(2)25-30(28,29)16-9-7-15(8-10-16)23-20-17(19(22)27)12-26(24-20)18-6-4-3-5-14(18)11-21/h7-10,12-14,18,25H,3-6H2,1-2H3,(H2,22,27)(H,23,24)/t14-,18+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 2.67, 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-(propan-2-ylsulfamoyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 91819678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).