4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C28H32N6O2 — CID 139206322

IUPAC4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCC/C(=N\CC/N=C(\CC)c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C28H32N6O2/c1-5-23(25-19(3)31-33(27(25)35)21-13-9-7-10-14-21)29-17-18-30-24(6-2)26-20(4)32-34(28(26)36)22-15-11-8-12-16-22/h7-16,31-32H,5-6,17-18H2,1-4H3/b29-23+,30-24+
InChIKeyIDKXZSXRBCJBFQ-HCTXVGCHSA-N
MW484.60 g/mol
LogP4.36
Rot. Bonds9

About 4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 139206322) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID139206322
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCC/C(=N\CC/N=C(\CC)c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C28H32N6O2/c1-5-23(25-19(3)31-33(27(25)35)21-13-9-7-10-14-21)29-17-18-30-24(6-2)26-20(4)32-34(28(26)36)22-15-11-8-12-16-22/h7-16,31-32H,5-6,17-18H2,1-4H3/b29-23+,30-24+
InChIKeyIDKXZSXRBCJBFQ-HCTXVGCHSA-N
XLogP4.36
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate
CID 2738114
5-methyl-2-phenyl-4-[C-(trifluoromethyl)-N-[3-[[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]propyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136704215
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 6165996
4-[N-(4-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948755
4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135727485
5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 136869860
4-[(Z)-N-anilino-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 136900785
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
CID 50897176
2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 136866237
4-[C-(4-chlorophenyl)-N-prop-2-ynylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135541402

Frequently Asked Questions

What is the IUPAC name of 4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 139206322) is 4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is CC/C(=N\CC/N=C(\CC)c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is IDKXZSXRBCJBFQ-HCTXVGCHSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-5-23(25-19(3)31-33(27(25)35)21-13-9-7-10-14-21)29-17-18-30-24(6-2)26-20(4)32-34(28(26)36)22-15-11-8-12-16-22/h7-16,31-32H,5-6,17-18H2,1-4H3/b29-23+,30-24+.
What are the key properties of 4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 484.60 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 139206322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).