4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

C17H13FN2O2 — CID 682793

IUPAC4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1cccc(F)c1
InChIInChI=1S/C17H13FN2O2/c1-11-15(16(21)12-6-5-7-13(18)10-12)17(22)20(19-11)14-8-3-2-4-9-14/h2-10,19H,1H3
InChIKeyDDSLGEDOTIWVKB-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.84
Rot. Bonds3

About 4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 682793) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID682793
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1cccc(F)c1
InChIInChI=1S/C17H13FN2O2/c1-11-15(16(21)12-6-5-7-13(18)10-12)17(22)20(19-11)14-8-3-2-4-9-14/h2-10,19H,1H3
InChIKeyDDSLGEDOTIWVKB-UHFFFAOYSA-N
XLogP2.84
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 682793) is 4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is DDSLGEDOTIWVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-11-15(16(21)12-6-5-7-13(18)10-12)17(22)20(19-11)14-8-3-2-4-9-14/h2-10,19H,1H3.
What are the key properties of 4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 296.30 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 682793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).