N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide

C14H13BrN6O — CID 19475154

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C14H13BrN6O/c1-20-12(11(15)7-17-20)13(22)18-14-16-9-21(19-14)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyZNXOTBVOLKMIEL-UHFFFAOYSA-N
MW361.20 g/mol
LogP2.07
Rot. Bonds4

About N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide

N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide (PubChem CID 19475154) has the molecular formula C14H13BrN6O and a molecular weight of 361.20 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
PubChem CID19475154
Molecular FormulaC14H13BrN6O
Molecular Weight361.20 g/mol
Exact Mass360.03
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C14H13BrN6O/c1-20-12(11(15)7-17-20)13(22)18-14-16-9-21(19-14)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,18,19,22)
InChIKeyZNXOTBVOLKMIEL-UHFFFAOYSA-N
XLogP2.07
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475153
4-bromo-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475140
N-(1-benzyl-4-chloropyrazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475114
4-bromo-1-ethyl-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-5-carboxamide
CID 19476744
4-chloro-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475945
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475126
3-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19491822
2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487691
N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide
CID 4867026
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-3-methylpyrazol-1-yl)acetamide
CID 19517285
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475940
(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
CID 94221424

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide (CID 19475154) is N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)Nc1ncn(Cc2ccccc2)n1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide?
The InChIKey is ZNXOTBVOLKMIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6O/c1-20-12(11(15)7-17-20)13(22)18-14-16-9-21(19-14)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,18,19,22).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide has a molecular weight of 361.20 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19475154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).