(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one

C18H17N3O — CID 98154512

IUPAC(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccccc1C
InChIInChI=1S/C18H17N3O/c1-13-8-6-7-11-17(13)19-12-16-14(2)20-21(18(16)22)15-9-4-3-5-10-15/h3-12,16H,1-2H3/b19-12+/t16-/m1/s1
InChIKeyWLUTUAQNWIWUNC-PUMYGXPMSA-N
MW291.35 g/mol
LogP3.74
Rot. Bonds3

About (4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one

(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one (PubChem CID 98154512) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one
PubChem CID98154512
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccccc1C
InChIInChI=1S/C18H17N3O/c1-13-8-6-7-11-17(13)19-12-16-14(2)20-21(18(16)22)15-9-4-3-5-10-15/h3-12,16H,1-2H3/b19-12+/t16-/m1/s1
InChIKeyWLUTUAQNWIWUNC-PUMYGXPMSA-N
XLogP3.74
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170398545
N-[4-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]phenyl]acetamide
CID 27869886
4-[(4-ethoxyphenyl)iminomethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 3796701
N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 21230929
4-iodo-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 43835372
2-methyl-3-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 10473624
ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate
CID 92538915
4-[(2-hydroxy-5-methylphenyl)iminomethyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 170398315
2-(3,4-dimethoxyphenyl)-N-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 3940794
4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 170398311
(5Z)-2-amino-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
CID 92766530
4-[(E)-(3-hydroxy-5-methyl-2-phenyl-3H-pyrazol-4-ylidene)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 147341477

Frequently Asked Questions

What is the IUPAC name of (4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one (CID 98154512) is (4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccccc1C.
What is the InChIKey of (4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one?
The InChIKey is WLUTUAQNWIWUNC-PUMYGXPMSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13-8-6-7-11-17(13)19-12-16-14(2)20-21(18(16)22)15-9-4-3-5-10-15/h3-12,16H,1-2H3/b19-12+/t16-/m1/s1.
What are the key properties of (4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one?
(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one has a molecular weight of 291.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 98154512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).