4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide

C14H12BrClN6O — CID 19475153

IUPAC4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H12BrClN6O/c1-21-12(11(15)6-18-21)13(23)19-14-17-8-22(20-14)7-9-3-2-4-10(16)5-9/h2-6,8H,7H2,1H3,(H,19,20,23)
InChIKeyYDCJJSYVOYQAAE-UHFFFAOYSA-N
MW395.65 g/mol
LogP2.73
Rot. Bonds4

About 4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide

4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 19475153) has the molecular formula C14H12BrClN6O and a molecular weight of 395.65 g/mol. Its IUPAC name is 4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
PubChem CID19475153
Molecular FormulaC14H12BrClN6O
Molecular Weight395.65 g/mol
Exact Mass393.99
IUPAC Name4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H12BrClN6O/c1-21-12(11(15)6-18-21)13(23)19-14-17-8-22(20-14)7-9-3-2-4-10(16)5-9/h2-6,8H,7H2,1H3,(H,19,20,23)
InChIKeyYDCJJSYVOYQAAE-UHFFFAOYSA-N
XLogP2.73
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.65
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475154
4-bromo-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475140
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475126
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 19481392
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyrazole-4-carboxamide
CID 19281135
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474947
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267746
2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482583
1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19271844
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475940
2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487690
N-(1-benzyl-4-chloropyrazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475114

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide (CID 19475153) is 4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)Nc1ncn(Cc2cccc(Cl)c2)n1.
What is the InChIKey of 4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is YDCJJSYVOYQAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN6O/c1-21-12(11(15)6-18-21)13(23)19-14-17-8-22(20-14)7-9-3-2-4-10(16)5-9/h2-6,8H,7H2,1H3,(H,19,20,23).
What are the key properties of 4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 395.65 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19475153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).