2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one

C17H14FN3O2 — CID 819592

IUPAC2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCC1=C(C(=O)N(N1)C2=CC=C(C=C2)F)C=NC3=CC=CC=C3O
InChIInChI=1S/C17H14FN3O2/c1-11-14(10-19-15-4-2-3-5-16(15)22)17(23)21(20-11)13-8-6-12(18)7-9-13/h2-10,20,22H,1H3
InChIKeyIERPXTLFEJQLRX-UHFFFAOYSA-N
MW311.31 g/mol
LogP3.10
Rot. Bonds3

About 2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one

2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one (PubChem CID 819592) has the molecular formula C17H14FN3O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one
PubChem CID819592
Molecular FormulaC17H14FN3O2
Molecular Weight311.31 g/mol
Exact Mass311.11
IUPAC Name2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCC1=C(C(=O)N(N1)C2=CC=C(C=C2)F)C=NC3=CC=CC=C3O
InChIInChI=1S/C17H14FN3O2/c1-11-14(10-19-15-4-2-3-5-16(15)22)17(23)21(20-11)13-8-6-12(18)7-9-13/h2-10,20,22H,1H3
InChIKeyIERPXTLFEJQLRX-UHFFFAOYSA-N
XLogP3.10
TPSA64.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity512

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

5-methyl-4-[(2E)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)hydrazinyl]-2-phenyl-1H-pyrazol-3-one
CID 174326
4-{(E)-[(2-hydroxyphenyl)imino]methyl}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 603751
4-((p-Hydroxyanilino)methylene)-3-methyl-1-phenyl-2-pyrazolin-5-one
CID 211881
Pyrazolethione, 3-11
CID 793655
1,3-Diphenyl-4-((p-hydroxyanilino)methylene)-2-pyrazolin-5-one
CID 212693
(4E)-4-{[(5-bromo-2-hydroxyphenyl)amino]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 1283362
(4Z)-4-{[(2-methoxyphenyl)amino]methylidene}-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
CID 714280
(4E)-4-{[(2-hydroxyphenyl)amino]methylidene}-5-methyl-2-(2-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 753822
(4E)-2-(4-chlorophenyl)-4-{[(4-hydroxyphenyl)amino]methylidene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 753614
(4E)-4-{[(4-hydroxyphenyl)amino]methylidene}-5-methyl-2-(2-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 753823
4-{[(5-chloro-2-hydroxyphenyl)amino]methylidene}-5-methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one
CID 753855
(4E)-2-(3-chlorophenyl)-4-{[(2-hydroxyphenyl)amino]methylidene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 135635143

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one (CID 819592) is 2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one is CC1=C(C(=O)N(N1)C2=CC=C(C=C2)F)C=NC3=CC=CC=C3O.
What is the InChIKey of 2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one?
The InChIKey is IERPXTLFEJQLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-11-14(10-19-15-4-2-3-5-16(15)22)17(23)21(20-11)13-8-6-12(18)7-9-13/h2-10,20,22H,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one has a molecular weight of 311.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[(2-hydroxyanilino)methylene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one is sourced from PubChem (CID 819592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).