N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

C20H17ClN6O — CID 19513087

IUPACN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ncn(Cc4ccccc4Cl)n3)[nH]n2)cc1
InChIInChI=1S/C20H17ClN6O/c1-13-6-8-14(9-7-13)17-10-18(25-24-17)19(28)23-20-22-12-27(26-20)11-15-4-2-3-5-16(15)21/h2-10,12H,11H2,1H3,(H,24,25)(H,23,26,28)
InChIKeyDONCKGXHMUENDC-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.93
Rot. Bonds5

About N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19513087) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
PubChem CID19513087
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3ncn(Cc4ccccc4Cl)n3)[nH]n2)cc1
InChIInChI=1S/C20H17ClN6O/c1-13-6-8-14(9-7-13)17-10-18(25-24-17)19(28)23-20-22-12-27(26-20)11-15-4-2-3-5-16(15)21/h2-10,12H,11H2,1H3,(H,24,25)(H,23,26,28)
InChIKeyDONCKGXHMUENDC-UHFFFAOYSA-N
XLogP3.93
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513082
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19510337
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19335608
3-(4-chlorophenyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19509499
3-(3,4-dichlorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513682
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509813
N-(1-benzyl-1,2,4-triazol-3-yl)-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19514316
3-(2,4-dichlorophenyl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19510109
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19474663
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide
CID 4863029
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513117
3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513403

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide (CID 19513087) is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3ncn(Cc4ccccc4Cl)n3)[nH]n2)cc1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is DONCKGXHMUENDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O/c1-13-6-8-14(9-7-13)17-10-18(25-24-17)19(28)23-20-22-12-27(26-20)11-15-4-2-3-5-16(15)21/h2-10,12H,11H2,1H3,(H,24,25)(H,23,26,28).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide?
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).