2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate

C18H18N2O — CID 13017096

IUPAC2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate
SMILESCC1(C)C[N+](=C(c2ccccc2)c2ccccc2)N=C1[O-]
InChIInChI=1S/C18H18N2O/c1-18(2)13-20(19-17(18)21)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3
InChIKeyVBBFYCJRSBVSFN-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.25
Rot. Bonds2

About 2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate

2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate (PubChem CID 13017096) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate.

Molecular Properties

Compound Name2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate
PubChem CID13017096
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate
SMILESCC1(C)C[N+](=C(c2ccccc2)c2ccccc2)N=C1[O-]
InChIInChI=1S/C18H18N2O/c1-18(2)13-20(19-17(18)21)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3
InChIKeyVBBFYCJRSBVSFN-UHFFFAOYSA-N
XLogP2.25
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-4,5-diphenyl-2h-imidazole
CID 247140
Pyrazine, 2,3-dihydro-5,6-diphenyl-2-methyl-
CID 98291
1,2-Ethanediamine, N,N'-bis(1-phenylethylidene)-, (E,E)-
CID 11414406
2-benzhydrylidene-3H-diazet-2-ium-4-olate
CID 12869026
2,3-Diphenyl-6,7-dihydro-5H-1,4-diazepine
CID 44563824
Diphenylmethanone dimethylhydrazone
CID 290922
N-(1,3-diphenylpropan-2-ylideneamino)-N-methylmethanamine
CID 290953
4,4-Diethyl-1-oxido-3,5-diphenylpyrazol-1-ium
CID 12605660
N-(Diphenylmethylene)-1-butanamine
CID 13467390
1,1-Diphenyl-N-propylmethanimine
CID 13467391
1,2-diphenyl-N,N'-di(propan-2-yl)ethane-1,2-diimine
CID 13804818
N,N'-dipentyl-1,2-diphenylethane-1,2-diimine
CID 20609224

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate?
The IUPAC name of 2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate (CID 13017096) is 2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate.
What is the SMILES notation for 2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate?
The canonical SMILES for 2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate is CC1(C)C[N+](=C(c2ccccc2)c2ccccc2)N=C1[O-].
What is the InChIKey of 2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate?
The InChIKey is VBBFYCJRSBVSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-18(2)13-20(19-17(18)21)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3.
What are the key properties of 2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate?
2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate has a molecular weight of 278.36 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylidene-4,4-dimethyl-3H-pyrazol-2-ium-5-olate is sourced from PubChem (CID 13017096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).