N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide

C12H12BrN3O — CID 114309775

IUPACN-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)Nc1ccccc1CBr
InChIInChI=1S/C12H12BrN3O/c1-8-10(7-14-16-8)12(17)15-11-5-3-2-4-9(11)6-13/h2-5,7H,6H2,1H3,(H,14,16)(H,15,17)
InChIKeyVYLSAFSXHYWUFP-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.87
Rot. Bonds3

About N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide

N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 114309775) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID114309775
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC NameN-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)Nc1ccccc1CBr
InChIInChI=1S/C12H12BrN3O/c1-8-10(7-14-16-8)12(17)15-11-5-3-2-4-9(11)6-13/h2-5,7H,6H2,1H3,(H,14,16)(H,15,17)
InChIKeyVYLSAFSXHYWUFP-UHFFFAOYSA-N
XLogP2.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methoxymethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 63998640
N-(2-acetylphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 63998634
N-[2-(bromomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 114309588
N-(2,6-dibromophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 107602580
5-methyl-N-[2-(3-phenylpropoxy)phenyl]-1H-pyrazole-4-carboxamide
CID 50954483
N-(2-bromo-5-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 103754876
N-(4-bromo-2,3-dichlorophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 107792769
N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 114310722
N-(2-ethylphenyl)-4-methyl-1H-pyrazole-5-carboxamide
CID 110857692
5-methyl-N-(2-pyrrolidin-1-yl-3-pyridinyl)-1H-pyrazole-4-carboxamide
CID 63998437
N-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 60757361
N-(5-bromo-4-fluoro-2-methylphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 103274927

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide (CID 114309775) is N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)Nc1ccccc1CBr.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is VYLSAFSXHYWUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-8-10(7-14-16-8)12(17)15-11-5-3-2-4-9(11)6-13/h2-5,7H,6H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide?
N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 294.15 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 114309775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).