5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde

C13H13FN2O2 — CID 118538541

IUPAC5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde
SMILESCC(C)n1[nH]c(-c2ccccc2F)c(C=O)c1=O
InChIInChI=1S/C13H13FN2O2/c1-8(2)16-13(18)10(7-17)12(15-16)9-5-3-4-6-11(9)14/h3-8,15H,1-2H3
InChIKeySRKKCLDKJXWSLO-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.38
Rot. Bonds3

About 5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde

5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde (PubChem CID 118538541) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde
PubChem CID118538541
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde
SMILESCC(C)n1[nH]c(-c2ccccc2F)c(C=O)c1=O
InChIInChI=1S/C13H13FN2O2/c1-8(2)16-13(18)10(7-17)12(15-16)9-5-3-4-6-11(9)14/h3-8,15H,1-2H3
InChIKeySRKKCLDKJXWSLO-UHFFFAOYSA-N
XLogP2.38
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-phenyl-1H-pyrazol-5-ol
CID 2113959
1-benzyl-3-methyl-1H-pyrazol-5-ol
CID 2384263
3H-Pyrazol-3-one, 1,2-dihydro-2,4-dimethyl-5-phenyl-
CID 10899399
5-(4-Fluorophenyl)-1-methyl-1,2-dihydro-3H-pyrazol-3-one
CID 21867277
1-isobutyl-3-phenyl-1H-pyrazol-5-ol
CID 66020859
5-(4-fluorophenyl)-3-oxo-2-propan-2-yl-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 121523045
1-Benzyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
CID 10083077
4-fluoro-2-methyl-5-phenyl-1H-pyrazol-3-one
CID 12859033
4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one
CID 12859034
4-fluoro-5-(4-fluorophenyl)-2-methyl-1H-pyrazol-3-one
CID 12859038
2-[1-(4-fluorophenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 20361915
2-[1-(3,4-difluorophenyl)ethyl]-5-methyl-1H-pyrazol-3-one
CID 20361921

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde (CID 118538541) is 5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde is CC(C)n1[nH]c(-c2ccccc2F)c(C=O)c1=O.
What is the InChIKey of 5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde?
The InChIKey is SRKKCLDKJXWSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8(2)16-13(18)10(7-17)12(15-16)9-5-3-4-6-11(9)14/h3-8,15H,1-2H3.
What are the key properties of 5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde?
5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde has a molecular weight of 248.26 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118538541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).