(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one

C23H18N2O2 — CID 1380485

IUPAC(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H18N2O2/c1-16-21(23(27)25(24-16)20-10-6-3-7-11-20)22(26)19-14-12-18(13-15-19)17-8-4-2-5-9-17/h2-15,21H,1H3/t21-/m0/s1
InChIKeyICTRNWORWUHRTE-NRFANRHFSA-N
MW354.41 g/mol
LogP4.58
Rot. Bonds4

About (4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one

(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one (PubChem CID 1380485) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
PubChem CID1380485
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H18N2O2/c1-16-21(23(27)25(24-16)20-10-6-3-7-11-20)22(26)19-14-12-18(13-15-19)17-8-4-2-5-9-17/h2-15,21H,1H3/t21-/m0/s1
InChIKeyICTRNWORWUHRTE-NRFANRHFSA-N
XLogP4.58
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one?
The IUPAC name of (4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one (CID 1380485) is (4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one?
The canonical SMILES for (4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one?
The InChIKey is ICTRNWORWUHRTE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18N2O2/c1-16-21(23(27)25(24-16)20-10-6-3-7-11-20)22(26)19-14-12-18(13-15-19)17-8-4-2-5-9-17/h2-15,21H,1H3/t21-/m0/s1.
What are the key properties of (4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one?
(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one has a molecular weight of 354.41 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one is sourced from PubChem (CID 1380485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).