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

C23H27N5O2 — CID 155545031

IUPACtrans-(1R,2R)-N-(1,3-dimethylpyrazol-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)cc2)n[nH]1
InChIInChI=1S/C23H27N5O2/c1-14-12-20(26-25-14)16-8-10-17(11-9-16)22(29)18-6-4-5-7-19(18)23(30)24-21-13-28(3)27-15(21)2/h8-13,18-19H,4-7H2,1-3H3,(H,24,30)(H,25,26)/t18-,19-/m1/s1
InChIKeyICJANEWBKSXXPZ-RTBURBONSA-N
MW405.50 g/mol
LogP4.05
Rot. Bonds5

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

trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide (PubChem CID 155545031) 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)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
PubChem CID155545031
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Nametrans-(1R,2R)-N-(1,3-dimethylpyrazol-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)cc2)n[nH]1
InChIInChI=1S/C23H27N5O2/c1-14-12-20(26-25-14)16-8-10-17(11-9-16)22(29)18-6-4-5-7-19(18)23(30)24-21-13-28(3)27-15(21)2/h8-13,18-19H,4-7H2,1-3H3,(H,24,30)(H,25,26)/t18-,19-/m1/s1
InChIKeyICJANEWBKSXXPZ-RTBURBONSA-N
XLogP4.05
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
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)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide (CID 155545031) is trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1,3-dimethylpyrazol-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)cc2)n[nH]1.
What is the InChIKey of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The InChIKey is ICJANEWBKSXXPZ-RTBURBONSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-14-12-20(26-25-14)16-8-10-17(11-9-16)22(29)18-6-4-5-7-19(18)23(30)24-21-13-28(3)27-15(21)2/h8-13,18-19H,4-7H2,1-3H3,(H,24,30)(H,25,26)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 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)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155545031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).