trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide

C23H24N6O2 — CID 135305974

IUPACtrans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C#N)cc2)n[nH]1
InChIInChI=1S/C23H24N6O2/c1-14-11-19(27-26-14)15-7-9-16(10-8-15)22(30)17-5-3-4-6-18(17)23(31)25-21-13-29(2)28-20(21)12-24/h7-11,13,17-18H,3-6H2,1-2H3,(H,25,31)(H,26,27)/t17-,18-/m1/s1
InChIKeyHPVKTUBKARWWBF-QZTJIDSGSA-N
MW416.49 g/mol
LogP3.62
Rot. Bonds5

About trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide (PubChem CID 135305974) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
PubChem CID135305974
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Nametrans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C#N)cc2)n[nH]1
InChIInChI=1S/C23H24N6O2/c1-14-11-19(27-26-14)15-7-9-16(10-8-15)22(30)17-5-3-4-6-18(17)23(31)25-21-13-29(2)28-20(21)12-24/h7-11,13,17-18H,3-6H2,1-2H3,(H,25,31)(H,26,27)/t17-,18-/m1/s1
InChIKeyHPVKTUBKARWWBF-QZTJIDSGSA-N
XLogP3.62
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide (CID 135305974) is trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide is Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C#N)cc2)n[nH]1.
What is the InChIKey of trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The InChIKey is HPVKTUBKARWWBF-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-14-11-19(27-26-14)15-7-9-16(10-8-15)22(30)17-5-3-4-6-18(17)23(31)25-21-13-29(2)28-20(21)12-24/h7-11,13,17-18H,3-6H2,1-2H3,(H,25,31)(H,26,27)/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide has a molecular weight of 416.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(3-cyano-1-methylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135305974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).