5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one

C20H16N2O3 — CID 154722120

IUPAC5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1Cc1coc2ccccc2c1=O
InChIInChI=1S/C20H16N2O3/c1-13-17(20(24)22(21-13)15-7-3-2-4-8-15)11-14-12-25-18-10-6-5-9-16(18)19(14)23/h2-10,12,17H,11H2,1H3
InChIKeyYCBGCSULPUIDNJ-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.37
Rot. Bonds3

About 5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one

5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one (PubChem CID 154722120) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one
PubChem CID154722120
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1Cc1coc2ccccc2c1=O
InChIInChI=1S/C20H16N2O3/c1-13-17(20(24)22(21-13)15-7-3-2-4-8-15)11-14-12-25-18-10-6-5-9-16(18)19(14)23/h2-10,12,17H,11H2,1H3
InChIKeyYCBGCSULPUIDNJ-UHFFFAOYSA-N
XLogP3.37
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-methyl-2-phenyl-4-[(5-phenylfuran-2-yl)methyl]-4H-pyrazol-3-one
CID 118375962
5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
CID 164681322
(4S)-4-[[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 27234978
4-[[5-[3-(1-hydroxyethenyl)-4-methylphenyl]furan-2-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 58479318
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
10-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)decyl-triphenylphosphanium bromide
CID 172781383
3-(2-aminoethyl)chromen-4-one
CID 55212083
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
4-benzyl-5-(4-methylphenyl)-2-phenyl-4H-pyrazol-3-one
CID 164623482
3-[[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methyl]chromen-4-one
CID 110214920

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one (CID 154722120) is 5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1Cc1coc2ccccc2c1=O.
What is the InChIKey of 5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one?
The InChIKey is YCBGCSULPUIDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-13-17(20(24)22(21-13)15-7-3-2-4-8-15)11-14-12-25-18-10-6-5-9-16(18)19(14)23/h2-10,12,17H,11H2,1H3.
What are the key properties of 5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one?
5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one has a molecular weight of 332.36 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-oxochromen-3-yl)methyl]-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 154722120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).