2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one

C13H15FN2O — CID 66020496

IUPAC2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(Cc2cccc(F)c2)[nH]1
InChIInChI=1S/C13H15FN2O/c1-2-4-12-8-13(17)16(15-12)9-10-5-3-6-11(14)7-10/h3,5-8,15H,2,4,9H2,1H3
InChIKeyIHUKKOBWDZIOLL-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.32
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one

2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 66020496) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one
PubChem CID66020496
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(Cc2cccc(F)c2)[nH]1
InChIInChI=1S/C13H15FN2O/c1-2-4-12-8-13(17)16(15-12)9-10-5-3-6-11(14)7-10/h3,5-8,15H,2,4,9H2,1H3
InChIKeyIHUKKOBWDZIOLL-UHFFFAOYSA-N
XLogP2.32
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one (CID 66020496) is 2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one is CCCc1cc(=O)n(Cc2cccc(F)c2)[nH]1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is IHUKKOBWDZIOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-2-4-12-8-13(17)16(15-12)9-10-5-3-6-11(14)7-10/h3,5-8,15H,2,4,9H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one?
2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 234.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 66020496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).