4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C27H21FN2O4 — CID 54681795

IUPAC4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H21FN2O4/c1-16-22(26(32)30(29(16)2)19-8-4-3-5-9-19)23(17-12-14-18(28)15-13-17)24-25(31)20-10-6-7-11-21(20)34-27(24)33/h3-15,23,31H,1-2H3
InChIKeyUYFYOINKZPDPHU-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.62
Rot. Bonds4

About 4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 54681795) has the molecular formula C27H21FN2O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID54681795
Molecular FormulaC27H21FN2O4
Molecular Weight456.47 g/mol
Exact Mass456.15
IUPAC Name4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(C(c2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C27H21FN2O4/c1-16-22(26(32)30(29(16)2)19-8-4-3-5-9-19)23(17-12-14-18(28)15-13-17)24-25(31)20-10-6-7-11-21(20)34-27(24)33/h3-15,23,31H,1-2H3
InChIKeyUYFYOINKZPDPHU-UHFFFAOYSA-N
XLogP4.62
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3'-(4-(Dimethylamino)benzylidene)bis(4-hydroxycoumarin)
CID 54690695
3-{3-[(4-fluorophenyl)(phenyl)amino]propyl}-4-hydroxy-2H-chromen-2-one
CID 54688500
4-[(2-chlorophenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54681794
4-[(2,4-dichlorophenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692221
4-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(4-hydroxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692789
4-[(4-hydroxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692791
N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-(1H-inden-1-ylamino)propanamide
CID 54732874
3-{3-[benzyl(phenyl)amino]propyl}-4-hydroxy-2H-chromen-2-one
CID 54688501
{4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2-methoxyphenoxy}acetic acid
CID 54692794
4-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(4-methoxyphenyl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54681793
4-[(4-bromophenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692220
4-[(2,5-dimethoxyphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 54692222

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 54681795) is 4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C(c2ccc(F)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is UYFYOINKZPDPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4/c1-16-22(26(32)30(29(16)2)19-8-4-3-5-9-19)23(17-12-14-18(28)15-13-17)24-25(31)20-10-6-7-11-21(20)34-27(24)33/h3-15,23,31H,1-2H3.
What are the key properties of 4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 456.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 54681795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).