N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide

C13H14ClN3O — CID 114298281

IUPACN-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2CCl)cnn1C
InChIInChI=1S/C13H14ClN3O/c1-9-11(8-15-17(9)2)13(18)16-12-6-4-3-5-10(12)7-14/h3-6,8H,7H2,1-2H3,(H,16,18)
InChIKeyCATAPHKXVXFKMK-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.72
Rot. Bonds3

About N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide

N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 114298281) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide
PubChem CID114298281
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2CCl)cnn1C
InChIInChI=1S/C13H14ClN3O/c1-9-11(8-15-17(9)2)13(18)16-12-6-4-3-5-10(12)7-14/h3-6,8H,7H2,1-2H3,(H,16,18)
InChIKeyCATAPHKXVXFKMK-UHFFFAOYSA-N
XLogP2.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-dimethyl-N-phenylpyrazole-4-carboxamide
CID 13031735
N-[2-(2-aminoethylcarbamoyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 120604390
N-[2-(2-aminoethoxy)phenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 43175580
N-(2,5-dichlorophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 110864104
2-bromo-N-[2-(chloromethyl)phenyl]-5-methylbenzamide
CID 114298590
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 19412098
N-(2-amino-4-chlorophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 28776782
N-(2-chloro-1-phenylethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 114300138
5-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]-1-propylpyrazole-4-carboxamide
CID 46968234
2-tert-butyl-N-[2-(chloromethyl)phenyl]benzamide
CID 114298256
N-(2-bromo-5-methylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 82706059
N-(4-bromo-2-methylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 28780531

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide (CID 114298281) is N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccccc2CCl)cnn1C.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is CATAPHKXVXFKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9-11(8-15-17(9)2)13(18)16-12-6-4-3-5-10(12)7-14/h3-6,8H,7H2,1-2H3,(H,16,18).
What are the key properties of N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide?
N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 263.73 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 114298281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).