1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide

C23H28N6O3 — CID 135305930

IUPAC1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide
SMILESCN1C=C(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)C(C(N)=O)N1C
InChIInChI=1S/C23H28N6O3/c1-28-13-19(20(22(24)31)29(28)2)26-23(32)17-6-4-3-5-16(17)21(30)15-9-7-14(8-10-15)18-11-12-25-27-18/h7-13,16-17,20H,3-6H2,1-2H3,(H2,24,31)(H,25,27)(H,26,32)/t16-,17-,20?/m1/s1
InChIKeyAADZVBMABXQDAY-LGJCEAAXSA-N
MW436.52 g/mol
LogP1.67
Rot. Bonds6

About 1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide

1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide (PubChem CID 135305930) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide
PubChem CID135305930
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide
SMILESCN1C=C(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)C(C(N)=O)N1C
InChIInChI=1S/C23H28N6O3/c1-28-13-19(20(22(24)31)29(28)2)26-23(32)17-6-4-3-5-16(17)21(30)15-9-7-14(8-10-15)18-11-12-25-27-18/h7-13,16-17,20H,3-6H2,1-2H3,(H2,24,31)(H,25,27)(H,26,32)/t16-,17-,20?/m1/s1
InChIKeyAADZVBMABXQDAY-LGJCEAAXSA-N
XLogP1.67
TPSA124.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide
CID 122678096
(2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 122678152
trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 135305965
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)-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
N-[(E)-1-[amino(methyl)amino]-3-carbamoylpent-1-en-2-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 166850695
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)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 155555928
3,5-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-1-carboxamide
CID 135305868
4-[4-(1H-pyrazol-5-yl)phenyl]benzamide
CID 56703692
trans-(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(1H-pyrazol-4-yl)cyclohexane-1-carboxamide
CID 122678180

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide?
The IUPAC name of 1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide (CID 135305930) is 1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide.
What is the SMILES notation for 1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide?
The canonical SMILES for 1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide is CN1C=C(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)C(C(N)=O)N1C.
What is the InChIKey of 1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide?
The InChIKey is AADZVBMABXQDAY-LGJCEAAXSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-28-13-19(20(22(24)31)29(28)2)26-23(32)17-6-4-3-5-16(17)21(30)15-9-7-14(8-10-15)18-11-12-25-27-18/h7-13,16-17,20H,3-6H2,1-2H3,(H2,24,31)(H,25,27)(H,26,32)/t16-,17-,20?/m1/s1.
What are the key properties of 1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide?
1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide is sourced from PubChem (CID 135305930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).