N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

C21H28ClN7O — CID 119812798

IUPACN-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1cc(C)n(-c2ccccc2CNC(=O)c2nnn(C3CCNCC3)c2C)n1.Cl
InChIInChI=1S/C21H27N7O.ClH/c1-14-12-15(2)27(25-14)19-7-5-4-6-17(19)13-23-21(29)20-16(3)28(26-24-20)18-8-10-22-11-9-18;/h4-7,12,18,22H,8-11,13H2,1-3H3,(H,23,29);1H
InChIKeyBFODTMIHNCSSEJ-UHFFFAOYSA-N
MW429.96 g/mol
LogP2.67
Rot. Bonds5

About N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride

N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (PubChem CID 119812798) has the molecular formula C21H28ClN7O and a molecular weight of 429.96 g/mol. Its IUPAC name is N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
PubChem CID119812798
Molecular FormulaC21H28ClN7O
Molecular Weight429.96 g/mol
Exact Mass429.20
IUPAC NameN-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
SMILESCc1cc(C)n(-c2ccccc2CNC(=O)c2nnn(C3CCNCC3)c2C)n1.Cl
InChIInChI=1S/C21H27N7O.ClH/c1-14-12-15(2)27(25-14)19-7-5-4-6-17(19)13-23-21(29)20-16(3)28(26-24-20)18-8-10-22-11-9-18;/h4-7,12,18,22H,8-11,13H2,1-3H3,(H,23,29);1H
InChIKeyBFODTMIHNCSSEJ-UHFFFAOYSA-N
XLogP2.67
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 119680112
N-[2-(1H-indol-3-yl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 126792948
N-[[3-(methoxymethyl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride (CID 119812798) is N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is Cc1cc(C)n(-c2ccccc2CNC(=O)c2nnn(C3CCNCC3)c2C)n1.Cl.
What is the InChIKey of N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
The InChIKey is BFODTMIHNCSSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.ClH/c1-14-12-15(2)27(25-14)19-7-5-4-6-17(19)13-23-21(29)20-16(3)28(26-24-20)18-8-10-22-11-9-18;/h4-7,12,18,22H,8-11,13H2,1-3H3,(H,23,29);1H.
What are the key properties of N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride?
N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride has a molecular weight of 429.96 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119812798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).