N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide

C13H12ClF2N3O — CID 25061575

IUPACN-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide
SMILESCn1nccc1CC(=O)NCc1ccc(F)c(F)c1Cl
InChIInChI=1S/C13H12ClF2N3O/c1-19-9(4-5-18-19)6-11(20)17-7-8-2-3-10(15)13(16)12(8)14/h2-5H,6-7H2,1H3,(H,17,20)
InChIKeyAGXFFXYJTVDCLE-UHFFFAOYSA-N
MW299.71 g/mol
LogP2.21
Rot. Bonds4

About N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide

N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide (PubChem CID 25061575) has the molecular formula C13H12ClF2N3O and a molecular weight of 299.71 g/mol. Its IUPAC name is N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide
PubChem CID25061575
Molecular FormulaC13H12ClF2N3O
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC NameN-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide
SMILESCn1nccc1CC(=O)NCc1ccc(F)c(F)c1Cl
InChIInChI=1S/C13H12ClF2N3O/c1-19-9(4-5-18-19)6-11(20)17-7-8-2-3-10(15)13(16)12(8)14/h2-5H,6-7H2,1H3,(H,17,20)
InChIKeyAGXFFXYJTVDCLE-UHFFFAOYSA-N
XLogP2.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide
CID 91820715
N-[(2-chlorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9209741
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2,4-dimethylpyrazol-3-yl)acetamide
CID 25011821
n-{[2-Chloro-3-(trifluoromethyl)phenyl]methyl}-2-(4-fluoro-1-methyl-1h-pyrazol-5-yl)acetamide
CID 25061571
N-[(2,4-dichlorophenyl)methyl]-2-(1,4-dimethylpyrazol-5-yl)acetamide
CID 25061573
N-[(2-chloro-4-fluorophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106221
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106658
N-[(2-chloro-4-fluorophenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 25106660
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
CID 25106741
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106743
N-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methyl-1-phenylpyrazol-4-yl)acetamide
CID 46887145
N-[(2-chloro-4-fluorophenyl)methyl]-2-(5-methyl-1-phenylpyrazol-4-yl)acetamide
CID 46887191

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide?
The IUPAC name of N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide (CID 25061575) is N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide.
What is the SMILES notation for N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide?
The canonical SMILES for N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide is Cn1nccc1CC(=O)NCc1ccc(F)c(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide?
The InChIKey is AGXFFXYJTVDCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O/c1-19-9(4-5-18-19)6-11(20)17-7-8-2-3-10(15)13(16)12(8)14/h2-5H,6-7H2,1H3,(H,17,20).
What are the key properties of N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide?
N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide has a molecular weight of 299.71 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,4-difluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 25061575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).