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

C23H27N5O2 — CID 155524126

IUPACtrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1nn(C)cc1N(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C23H27N5O2/c1-15-21(14-27(2)26-15)28(3)23(30)19-7-5-4-6-18(19)22(29)17-10-8-16(9-11-17)20-12-13-24-25-20/h8-14,18-19H,4-7H2,1-3H3,(H,24,25)/t18-,19-/m1/s1
InChIKeyFEMYRIZAVZKALS-RTBURBONSA-N
MW405.50 g/mol
LogP3.77
Rot. Bonds5

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

trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (PubChem CID 155524126) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
PubChem CID155524126
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Nametrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1nn(C)cc1N(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C23H27N5O2/c1-15-21(14-27(2)26-15)28(3)23(30)19-7-5-4-6-18(19)22(29)17-10-8-16(9-11-17)20-12-13-24-25-20/h8-14,18-19H,4-7H2,1-3H3,(H,24,25)/t18-,19-/m1/s1
InChIKeyFEMYRIZAVZKALS-RTBURBONSA-N
XLogP3.77
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (CID 155524126) is trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is Cc1nn(C)cc1N(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The InChIKey is FEMYRIZAVZKALS-RTBURBONSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-15-21(14-27(2)26-15)28(3)23(30)19-7-5-4-6-18(19)22(29)17-10-8-16(9-11-17)20-12-13-24-25-20/h8-14,18-19H,4-7H2,1-3H3,(H,24,25)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-N-methyl-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155524126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).