2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one

C12H13FN2O — CID 748095

IUPAC2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C12H13FN2O/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(13)5-7-11/h4-8,14H,2-3H2,1H3
InChIKeyNKXPCFSFMKVOFA-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.26
Rot. Bonds3

About 2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 748095) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID748095
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1cc(=O)n(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C12H13FN2O/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(13)5-7-11/h4-8,14H,2-3H2,1H3
InChIKeyNKXPCFSFMKVOFA-UHFFFAOYSA-N
XLogP2.26
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Antipyrine
CID 2206
Methylaminoantipyrine
CID 10618
4-Aminoantipyrine
CID 2151
4-Iodoantipyrine
CID 8522
4-Acetylaminoantipyrine
CID 65743
1,3-Diphenyl-1H-pyrazol-5-OL
CID 245736
N-Acetyl-1,2-diphenylhydrazine
CID 140901
1H-Pyrazol-5-ol, 3-methyl-1-phenyl-
CID 70335
3H-Pyrazol-3-one, 1,2-dihydro-5-methyl-2-phenyl-4-(phenylazo)-
CID 624132
N-(4-fluorophenyl)acetamide
CID 9601
5-Methyl-2-phenyl-2H-pyrazole-3,4-dione 4-oxime
CID 608928
6-hydroxy-2-phenylpyridazin-3(2H)-one
CID 74333

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (CID 748095) is 2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is CCCc1cc(=O)n(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of 2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is NKXPCFSFMKVOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(13)5-7-11/h4-8,14H,2-3H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 220.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 748095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).