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

C19H18N2O4 — CID 98196385

IUPAC(4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCOc1ccc(C(=O)[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C19H18N2O4/c1-12-17(19(23)21(20-12)14-7-5-4-6-8-14)18(22)13-9-10-15(24-2)16(11-13)25-3/h4-11,17H,1-3H3/t17-/m0/s1
InChIKeyWSWTXNNLSVTNCN-KRWDZBQOSA-N
MW338.36 g/mol
LogP2.93
Rot. Bonds5

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

(4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 98196385) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID98196385
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCOc1ccc(C(=O)[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1OC
InChIInChI=1S/C19H18N2O4/c1-12-17(19(23)21(20-12)14-7-5-4-6-8-14)18(22)13-9-10-15(24-2)16(11-13)25-3/h4-11,17H,1-3H3/t17-/m0/s1
InChIKeyWSWTXNNLSVTNCN-KRWDZBQOSA-N
XLogP2.93
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
(4R,5S)-6-(3,4-dimethoxyphenyl)-4,5-dimethyl-2-phenyl-4,5-dihydropyridazin-3-one
CID 11046024
(4R)-4-(furan-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 821635
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
(4R)-4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98449492
2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 3940794
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 11020275
(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282343
4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 5013473
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
N-[(Z)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide
CID 177465478
3,4-dimethoxy-N-(2-oxo-1-phenylpyrrolidin-3-yl)benzamide
CID 136524569

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 98196385) is (4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one is COc1ccc(C(=O)[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is WSWTXNNLSVTNCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-17(19(23)21(20-12)14-7-5-4-6-8-14)18(22)13-9-10-15(24-2)16(11-13)25-3/h4-11,17H,1-3H3/t17-/m0/s1.
What are the key properties of (4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one?
(4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 338.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 98196385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).