N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide

C21H27N7O — CID 119797179

IUPACN-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C(C)C)cc2NC(=O)c2cn(C3CCNCC3)nn2)cc1
InChIInChI=1S/C21H27N7O/c1-14(2)18-12-20(28(25-18)17-6-4-15(3)5-7-17)23-21(29)19-13-27(26-24-19)16-8-10-22-11-9-16/h4-7,12-14,16,22H,8-11H2,1-3H3,(H,23,29)
InChIKeyMCSAXCNMHRFXOA-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.07
Rot. Bonds5

About N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide

N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119797179) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119797179
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC NameN-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1ccc(-n2nc(C(C)C)cc2NC(=O)c2cn(C3CCNCC3)nn2)cc1
InChIInChI=1S/C21H27N7O/c1-14(2)18-12-20(28(25-18)17-6-4-15(3)5-7-17)23-21(29)19-13-27(26-24-19)16-8-10-22-11-9-16/h4-7,12-14,16,22H,8-11H2,1-3H3,(H,23,29)
InChIKeyMCSAXCNMHRFXOA-UHFFFAOYSA-N
XLogP3.07
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119669252
N-(2-methoxy-4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119740560
N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119802728
N-(3-bromo-4-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119704614
N-(2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670454
N-[(3-methylphenyl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119709513
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119717745
N-[2-(3-chlorophenyl)pyrazol-3-yl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119773561
N-(6-methyl-2-pyridinyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 63283426
N-(4-methoxy-2-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119709473
N-[1-(3,4-dichlorophenyl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119685991
N-[4-(3-methylbutanoylamino)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119703611

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide (CID 119797179) is N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide is Cc1ccc(-n2nc(C(C)C)cc2NC(=O)c2cn(C3CCNCC3)nn2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is MCSAXCNMHRFXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-14(2)18-12-20(28(25-18)17-6-4-15(3)5-7-17)23-21(29)19-13-27(26-24-19)16-8-10-22-11-9-16/h4-7,12-14,16,22H,8-11H2,1-3H3,(H,23,29).
What are the key properties of N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide?
N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 393.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119797179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).