N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide

C21H27N7O — CID 119691733

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1nnn(C2CCNCC2)c1C
InChIInChI=1S/C21H27N7O/c1-14-19(15(2)27(25-14)17-7-5-4-6-8-17)13-23-21(29)20-16(3)28(26-24-20)18-9-11-22-12-10-18/h4-8,18,22H,9-13H2,1-3H3,(H,23,29)
InChIKeyAQRZVJNIVOWKJZ-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.24
Rot. Bonds5

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119691733) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119691733
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1nnn(C2CCNCC2)c1C
InChIInChI=1S/C21H27N7O/c1-14-19(15(2)27(25-14)17-7-5-4-6-8-17)13-23-21(29)20-16(3)28(26-24-20)18-9-11-22-12-10-18/h4-8,18,22H,9-13H2,1-3H3,(H,23,29)
InChIKeyAQRZVJNIVOWKJZ-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119691738
N-(2,2-diphenylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119688023
5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119691404
5-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119772189
N-[2-(2-chlorophenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119705388
N-[2-(diethylamino)-2-phenylethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119399163
N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119812798
5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119782264
ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate
CID 119805444
N-[[2-(ethoxymethyl)phenyl]methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119718313
5-methyl-1-piperidin-4-yl-N-[(4-pyrazol-1-ylphenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119725262
5-methyl-N-[(2-phenyloxan-3-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119741480

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide (CID 119691733) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1nnn(C2CCNCC2)c1C.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is AQRZVJNIVOWKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-14-19(15(2)27(25-14)17-7-5-4-6-8-17)13-23-21(29)20-16(3)28(26-24-20)18-9-11-22-12-10-18/h4-8,18,22H,9-13H2,1-3H3,(H,23,29).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 393.50 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119691733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).