4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one

C16H14FN3O — CID 103995293

IUPAC4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one
SMILESNc1c(-c2ccccc2)[nH]n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C16H14FN3O/c17-13-8-4-5-11(9-13)10-20-16(21)14(18)15(19-20)12-6-2-1-3-7-12/h1-9,19H,10,18H2
InChIKeyOTHSMKSLZNDQMJ-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.61
Rot. Bonds3

About 4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one

4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 103995293) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one
PubChem CID103995293
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one
SMILESNc1c(-c2ccccc2)[nH]n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C16H14FN3O/c17-13-8-4-5-11(9-13)10-20-16(21)14(18)15(19-20)12-6-2-1-3-7-12/h1-9,19H,10,18H2
InChIKeyOTHSMKSLZNDQMJ-UHFFFAOYSA-N
XLogP2.61
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one (CID 103995293) is 4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one is Nc1c(-c2ccccc2)[nH]n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is OTHSMKSLZNDQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c17-13-8-4-5-11(9-13)10-20-16(21)14(18)15(19-20)12-6-2-1-3-7-12/h1-9,19H,10,18H2.
What are the key properties of 4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one?
4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 283.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 103995293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).