2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one

C13H15FN2O — CID 60983087

IUPAC2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one
SMILESCC(C)C1=NN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C13H15FN2O/c1-9(2)12-7-13(17)16(15-12)8-10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyONOCMVHSKGXRJX-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.57
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one

2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one (PubChem CID 60983087) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one
PubChem CID60983087
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one
SMILESCC(C)C1=NN(Cc2ccc(F)cc2)C(=O)C1
InChIInChI=1S/C13H15FN2O/c1-9(2)12-7-13(17)16(15-12)8-10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKeyONOCMVHSKGXRJX-UHFFFAOYSA-N
XLogP2.57
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one (CID 60983087) is 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one is CC(C)C1=NN(Cc2ccc(F)cc2)C(=O)C1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one?
The InChIKey is ONOCMVHSKGXRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9(2)12-7-13(17)16(15-12)8-10-3-5-11(14)6-4-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one?
2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one has a molecular weight of 234.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-propan-2-yl-4H-pyrazol-3-one is sourced from PubChem (CID 60983087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).