6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one

C21H17N3O2 — CID 801261

IUPAC6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one
SMILESCc1ccc2c(c1)=CC(=Cc1c(C)[nH]n(-c3ccccc3)c1=O)C(=O)N=2
InChIInChI=1S/C21H17N3O2/c1-13-8-9-19-15(10-13)11-16(20(25)22-19)12-18-14(2)23-24(21(18)26)17-6-4-3-5-7-17/h3-12,23H,1-2H3
InChIKeyYZKRFXZHBJHABQ-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.81
Rot. Bonds2

About 6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one

6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one (PubChem CID 801261) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one.

Molecular Properties

Compound Name6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one
PubChem CID801261
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one
SMILESCc1ccc2c(c1)=CC(=Cc1c(C)[nH]n(-c3ccccc3)c1=O)C(=O)N=2
InChIInChI=1S/C21H17N3O2/c1-13-8-9-19-15(10-13)11-16(20(25)22-19)12-18-14(2)23-24(21(18)26)17-6-4-3-5-7-17/h3-12,23H,1-2H3
InChIKeyYZKRFXZHBJHABQ-UHFFFAOYSA-N
XLogP1.81
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]quinolin-2-one
CID 1231080
4-(indol-3-ylidenemethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 723084
5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]-2-(3-methylphenyl)pyrazol-3-one
CID 1352736
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
5-methyl-4-[(Z)-(3-methyl-5-oxo-2-phenyl-1H-pyrazol-2-ium-4-ylidene)methyl]-2-phenyl-1H-pyrazol-3-one chloride
CID 82017966
5-methyl-4-[[(4-methylphenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 136676848
4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 2253509
5-methyl-4-[[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 1203065
4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 1089719
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
4-hydroxy-5-[(6-methyl-2-oxoquinolin-3-ylidene)methyl]-3H-1,3-thiazol-2-one
CID 136647437
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one?
The IUPAC name of 6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one (CID 801261) is 6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one.
What is the SMILES notation for 6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one?
The canonical SMILES for 6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one is Cc1ccc2c(c1)=CC(=Cc1c(C)[nH]n(-c3ccccc3)c1=O)C(=O)N=2.
What is the InChIKey of 6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one?
The InChIKey is YZKRFXZHBJHABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-13-8-9-19-15(10-13)11-16(20(25)22-19)12-18-14(2)23-24(21(18)26)17-6-4-3-5-7-17/h3-12,23H,1-2H3.
What are the key properties of 6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one?
6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one has a molecular weight of 343.39 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]quinolin-2-one is sourced from PubChem (CID 801261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).