N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide

C14H16BrN3O — CID 113274430

IUPACN-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccccc1CBr
InChIInChI=1S/C14H16BrN3O/c1-9-13(10(2)18(3)17-9)14(19)16-12-7-5-4-6-11(12)8-15/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyOZNTYYJZQJIGOB-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.18
Rot. Bonds3

About N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide

N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 113274430) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID113274430
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccccc1CBr
InChIInChI=1S/C14H16BrN3O/c1-9-13(10(2)18(3)17-9)14(19)16-12-7-5-4-6-11(12)8-15/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyOZNTYYJZQJIGOB-UHFFFAOYSA-N
XLogP3.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17423389
1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
N-(2-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742902
N-(5-amino-2,4-dimethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 104757095
N-(2-acetylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide;1-(2-aminophenyl)ethanone;chloromethane;1,3,5-trimethylpyrazole-4-carbonyl chloride
CID 157199273
N-(2-bromo-5-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 103753650
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
N'-benzoyl-1,3,5-trimethylpyrazole-4-carbohydrazide
CID 24672088
N-(4-hydroxy-2,5-dimethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 106834916
N-(4-ethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281528
methyl 2-[[3,5-dimethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19406662
4-methyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 28742531

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 113274430) is N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)Nc1ccccc1CBr.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is OZNTYYJZQJIGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-9-13(10(2)18(3)17-9)14(19)16-12-7-5-4-6-11(12)8-15/h4-7H,8H2,1-3H3,(H,16,19).
What are the key properties of N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 113274430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).