4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one

C20H22N4O — CID 17354322

IUPAC4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C20H22N4O/c1-13-6-9-18(12-14(13)2)24-20(25)19(15(3)22-24)21-16-7-10-17(11-8-16)23(4)5/h6-12H,1-5H3/b21-19+
InChIKeyZYFPQNSONQDXTE-XUTLUUPISA-N
MW334.42 g/mol
LogP3.86
Rot. Bonds3

About 4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one

4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one (PubChem CID 17354322) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
PubChem CID17354322
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/c1ccc(N(C)C)cc1
InChIInChI=1S/C20H22N4O/c1-13-6-9-18(12-14(13)2)24-20(25)19(15(3)22-24)21-16-7-10-17(11-8-16)23(4)5/h6-12H,1-5H3/b21-19+
InChIKeyZYFPQNSONQDXTE-XUTLUUPISA-N
XLogP3.86
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The IUPAC name of 4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one (CID 17354322) is 4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one is CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The InChIKey is ZYFPQNSONQDXTE-XUTLUUPISA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-6-9-18(12-14(13)2)24-20(25)19(15(3)22-24)21-16-7-10-17(11-8-16)23(4)5/h6-12H,1-5H3/b21-19+.
What are the key properties of 4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one has a molecular weight of 334.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 17354322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).