1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one

C13H12F2N2O — CID 103007457

IUPAC1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)c2cc(F)ccc2F)cn1
InChIInChI=1S/C13H12F2N2O/c1-17-8-9(7-16-17)2-5-13(18)11-6-10(14)3-4-12(11)15/h3-4,6-8H,2,5H2,1H3
InChIKeyJXGCKIIZLMJMPV-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.51
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one

1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 103007457) has the molecular formula C13H12F2N2O and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID103007457
Molecular FormulaC13H12F2N2O
Molecular Weight250.25 g/mol
Exact Mass250.09
IUPAC Name1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)c2cc(F)ccc2F)cn1
InChIInChI=1S/C13H12F2N2O/c1-17-8-9(7-16-17)2-5-13(18)11-6-10(14)3-4-12(11)15/h3-4,6-8H,2,5H2,1H3
InChIKeyJXGCKIIZLMJMPV-UHFFFAOYSA-N
XLogP2.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007220
1-(2,6-difluoro-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024061
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023677
N-(2-amino-4-fluorophenyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 126583805
1-(5-bromo-2-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024071
3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 103024106
1-(2,5-dichlorothiophen-3-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 107967873
1-(3,5-dimethylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024078
1-(3,4-dichlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007783
2-fluoro-5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]benzoic acid
CID 102999513
1-(5-methylfuran-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024085
1-(4-chlorophenyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103007258

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one (CID 103007457) is 1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)c2cc(F)ccc2F)cn1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is JXGCKIIZLMJMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O/c1-17-8-9(7-16-17)2-5-13(18)11-6-10(14)3-4-12(11)15/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one?
1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 250.25 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 103007457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).