4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

C24H22N2O3 — CID 58479318

IUPAC4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESC=C(O)c1cc(-c2ccc(CC3C(=O)N(c4ccccc4)N=C3C)o2)ccc1C
InChIInChI=1S/C24H22N2O3/c1-15-9-10-18(13-21(15)17(3)27)23-12-11-20(29-23)14-22-16(2)25-26(24(22)28)19-7-5-4-6-8-19/h4-13,22,27H,3,14H2,1-2H3
InChIKeyIXYUWGUCZPLXEX-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.37
Rot. Bonds5

About 4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 58479318) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID58479318
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESC=C(O)c1cc(-c2ccc(CC3C(=O)N(c4ccccc4)N=C3C)o2)ccc1C
InChIInChI=1S/C24H22N2O3/c1-15-9-10-18(13-21(15)17(3)27)23-12-11-20(29-23)14-22-16(2)25-26(24(22)28)19-7-5-4-6-8-19/h4-13,22,27H,3,14H2,1-2H3
InChIKeyIXYUWGUCZPLXEX-UHFFFAOYSA-N
XLogP5.37
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-phenyl-4-[(5-phenylfuran-2-yl)methyl]-4H-pyrazol-3-one
CID 118375962
3-[4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
CID 158620314
5-methyl-4-[(2-methylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 164616424
(4S)-4-[(2-hydroxyphenyl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 7053680
3-[4-[[5-[3-(cycloprop-2-en-1-ylmethylcarbamoyl)-4-methylphenyl]thiophen-2-yl]methyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
CID 163897628
2-methyl-5-[5-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7210965
2-methyl-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 1000578
5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 154722120
4-benzyl-5-(4-methylphenyl)-2-phenyl-4H-pyrazol-3-one
CID 164623482
(4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 27234978
3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid
CID 164991415
5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
CID 164681322

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 58479318) is 4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is C=C(O)c1cc(-c2ccc(CC3C(=O)N(c4ccccc4)N=C3C)o2)ccc1C.
What is the InChIKey of 4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is IXYUWGUCZPLXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-9-10-18(13-21(15)17(3)27)23-12-11-20(29-23)14-22-16(2)25-26(24(22)28)19-7-5-4-6-8-19/h4-13,22,27H,3,14H2,1-2H3.
What are the key properties of 4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 386.45 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 58479318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).