(2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide

C22H22N6O2 — CID 122678152

IUPAC(2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCn1ncc(NC(=O)C2CCCC[C@@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)c1C#N
InChIInChI=1S/C22H22N6O2/c1-28-20(12-23)19(13-25-28)26-22(30)17-5-3-2-4-16(17)21(29)15-8-6-14(7-9-15)18-10-11-24-27-18/h6-11,13,16-17H,2-5H2,1H3,(H,24,27)(H,26,30)/t16-,17?/m0/s1
InChIKeyGFLOEPOZTVSVRQ-BHWOMJMDSA-N
MW402.46 g/mol
LogP3.31
Rot. Bonds5

About (2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide

(2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (PubChem CID 122678152) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
PubChem CID122678152
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCn1ncc(NC(=O)C2CCCC[C@@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)c1C#N
InChIInChI=1S/C22H22N6O2/c1-28-20(12-23)19(13-25-28)26-22(30)17-5-3-2-4-16(17)21(29)15-8-6-14(7-9-15)18-10-11-24-27-18/h6-11,13,16-17H,2-5H2,1H3,(H,24,27)(H,26,30)/t16-,17?/m0/s1
InChIKeyGFLOEPOZTVSVRQ-BHWOMJMDSA-N
XLogP3.31
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 135305965
1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide
CID 122678096
trans-(1R,2R)-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 122678190
1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide
CID 135305930
trans-(1R,2R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 155535638
trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 155567408
trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 135305896
trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 155555928
N-[(E)-1-[amino(methyl)amino]-3-carbamoylpent-1-en-2-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 166850695
2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 139539326
N-(5-cyclopropyl-1-methyltriazol-4-yl)-2-[2-oxo-2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 139539403
trans-(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
CID 122678117

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The IUPAC name of (2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (CID 122678152) is (2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The canonical SMILES for (2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is Cn1ncc(NC(=O)C2CCCC[C@@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)c1C#N.
What is the InChIKey of (2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The InChIKey is GFLOEPOZTVSVRQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-28-20(12-23)19(13-25-28)26-22(30)17-5-3-2-4-16(17)21(29)15-8-6-14(7-9-15)18-10-11-24-27-18/h6-11,13,16-17H,2-5H2,1H3,(H,24,27)(H,26,30)/t16-,17?/m0/s1.
What are the key properties of (2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
(2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122678152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).