4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C17H14FN3O2 — CID 170398428

IUPAC4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cc(F)ccc1O
InChIInChI=1S/C17H14FN3O2/c1-11-14(10-19-15-9-12(18)7-8-16(15)22)17(23)21(20-11)13-5-3-2-4-6-13/h2-10,20,22H,1H3/b19-10+
InChIKeyFWAKWGHPVOILAC-VXLYETTFSA-N
MW311.32 g/mol
LogP3.07
Rot. Bonds3

About 4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 170398428) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID170398428
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cc(F)ccc1O
InChIInChI=1S/C17H14FN3O2/c1-11-14(10-19-15-9-12(18)7-8-16(15)22)17(23)21(20-11)13-5-3-2-4-6-13/h2-10,20,22H,1H3/b19-10+
InChIKeyFWAKWGHPVOILAC-VXLYETTFSA-N
XLogP3.07
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 170398428) is 4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cc(F)ccc1O.
What is the InChIKey of 4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is FWAKWGHPVOILAC-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-11-14(10-19-15-9-12(18)7-8-16(15)22)17(23)21(20-11)13-5-3-2-4-6-13/h2-10,20,22H,1H3/b19-10+.
What are the key properties of 4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 311.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 170398428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).