N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide

C13H14ClN3O — CID 114293272

IUPACN-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(CCl)c2)n(C)n1
InChIInChI=1S/C13H14ClN3O/c1-9-6-12(17(2)16-9)13(18)15-11-5-3-4-10(7-11)8-14/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyYUINLUHWKRQSPL-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.72
Rot. Bonds3

About N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 114293272) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID114293272
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(CCl)c2)n(C)n1
InChIInChI=1S/C13H14ClN3O/c1-9-6-12(17(2)16-9)13(18)15-11-5-3-4-10(7-11)8-14/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyYUINLUHWKRQSPL-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'}

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Related Compounds

N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114293235
N-(3-acetylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 61059268
N-(3-methoxyphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 19481236
3-(chloromethyl)-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 43156305
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 70233600
2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 16953136
N-(3,4-dimethylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685886
N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114310907
N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 114293190
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzenesulfonyl chloride
CID 66128613
N-[3-(chloromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 113270960
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103791549

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 114293272) is N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(CCl)c2)n(C)n1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is YUINLUHWKRQSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9-6-12(17(2)16-9)13(18)15-11-5-3-4-10(7-11)8-14/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-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-[3-(chloromethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 114293272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).