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

C20H26N6O4S — CID 91819682

IUPAC1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C20H26N6O4S/c1-30-11-10-23-31(28,29)16-8-6-15(7-9-16)24-20-17(19(22)27)13-26(25-20)18-5-3-2-4-14(18)12-21/h6-9,13-14,18,23H,2-5,10-11H2,1H3,(H2,22,27)(H,24,25)/t14-,18+/m1/s1
InChIKeyWENKKZTXXFRZLW-KDOFPFPSSA-N
MW446.53 g/mol
LogP1.91
Rot. Bonds9

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

1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide (PubChem CID 91819682) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide
PubChem CID91819682
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C20H26N6O4S/c1-30-11-10-23-31(28,29)16-8-6-15(7-9-16)24-20-17(19(22)27)13-26(25-20)18-5-3-2-4-14(18)12-21/h6-9,13-14,18,23H,2-5,10-11H2,1H3,(H2,22,27)(H,24,25)/t14-,18+/m1/s1
InChIKeyWENKKZTXXFRZLW-KDOFPFPSSA-N
XLogP1.91
TPSA152.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide (CID 91819682) is 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide is COCCNS(=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-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide?
The InChIKey is WENKKZTXXFRZLW-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-30-11-10-23-31(28,29)16-8-6-15(7-9-16)24-20-17(19(22)27)13-26(25-20)18-5-3-2-4-14(18)12-21/h6-9,13-14,18,23H,2-5,10-11H2,1H3,(H2,22,27)(H,24,25)/t14-,18+/m1/s1.
What are the key properties of 1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 1.91, 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-methoxyethylsulfamoyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 91819682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).