2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone

C13H13FN2O — CID 114347242

IUPAC2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone
SMILESCc1cc(F)ccc1CC(=O)c1cnn(C)c1
InChIInChI=1S/C13H13FN2O/c1-9-5-12(14)4-3-10(9)6-13(17)11-7-15-16(2)8-11/h3-5,7-8H,6H2,1-2H3
InChIKeyVCVMKKQNVGSRDN-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.29
Rot. Bonds3

About 2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone

2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone (PubChem CID 114347242) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone
PubChem CID114347242
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone
SMILESCc1cc(F)ccc1CC(=O)c1cnn(C)c1
InChIInChI=1S/C13H13FN2O/c1-9-5-12(14)4-3-10(9)6-13(17)11-7-15-16(2)8-11/h3-5,7-8H,6H2,1-2H3
InChIKeyVCVMKKQNVGSRDN-UHFFFAOYSA-N
XLogP2.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluoro-2-methylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 75484648
2-(4-fluoro-2-methylphenyl)-1-phenylethanone
CID 114347156
2-(4-ethylphenyl)-1-(1-methylpyrazol-4-yl)ethanone
CID 65195914
2-[1-[2-(2,4-difluorophenyl)acetyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 84592445
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71856953
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
N-[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 71972398
N-[(2,4-dimethylphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86925542
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-4-carboxamide
CID 19474621
N-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 9209583
1-(5-chloro-2-pyridinyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347317
[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425854

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone (CID 114347242) is 2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone is Cc1cc(F)ccc1CC(=O)c1cnn(C)c1.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is VCVMKKQNVGSRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-9-5-12(14)4-3-10(9)6-13(17)11-7-15-16(2)8-11/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone?
2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 232.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-1-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 114347242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).