1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one

C20H20N3O+ — CID 6123792

IUPAC1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one
SMILESCC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/C=C/c1ccccc1
InChIInChI=1S/C20H20N3O/c1-16-19(21-15-9-12-17-10-5-3-6-11-17)20(24)23(22(16)2)18-13-7-4-8-14-18/h3-15,19H,1-2H3/q+1/b12-9+,21-15+
InChIKeyLBVNOSVATJAEII-VUPRMNMUSA-N
MW318.40 g/mol
LogP3.20
Rot. Bonds4

About 1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one

1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one (PubChem CID 6123792) has the molecular formula C20H20N3O+ and a molecular weight of 318.40 g/mol. Its IUPAC name is 1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one
PubChem CID6123792
Molecular FormulaC20H20N3O+
Molecular Weight318.40 g/mol
Exact Mass318.16
IUPAC Name1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one
SMILESCC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/C=C/c1ccccc1
InChIInChI=1S/C20H20N3O/c1-16-19(21-15-9-12-17-10-5-3-6-11-17)20(24)23(22(16)2)18-13-7-4-8-14-18/h3-15,19H,1-2H3/q+1/b12-9+,21-15+
InChIKeyLBVNOSVATJAEII-VUPRMNMUSA-N
XLogP3.20
TPSA35.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one?
The IUPAC name of 1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one (CID 6123792) is 1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one.
What is the SMILES notation for 1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one?
The canonical SMILES for 1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one is CC1=[N+](C)N(c2ccccc2)C(=O)C1/N=C/C=C/c1ccccc1.
What is the InChIKey of 1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one?
The InChIKey is LBVNOSVATJAEII-VUPRMNMUSA-N. The full InChI is InChI=1S/C20H20N3O/c1-16-19(21-15-9-12-17-10-5-3-6-11-17)20(24)23(22(16)2)18-13-7-4-8-14-18/h3-15,19H,1-2H3/q+1/b12-9+,21-15+.
What are the key properties of 1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one?
1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one has a molecular weight of 318.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-phenyl-4-[[(E)-3-phenylprop-2-enylidene]amino]-4H-pyrazol-1-ium-3-one is sourced from PubChem (CID 6123792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).