2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate

C16H14N2O — CID 13017092

IUPAC2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C16H14N2O/c19-15-11-12-18(17-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyJKFZAQUSWQFHOI-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.61
Rot. Bonds2

About 2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate

2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 13017092) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID13017092
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C16H14N2O/c19-15-11-12-18(17-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyJKFZAQUSWQFHOI-UHFFFAOYSA-N
XLogP1.61
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.61
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

(2Z)-2-[(4-bromophenyl)-phenylmethylidene]-3H-diazet-2-ium-4-olate
CID 13017062
CID 12505640
CID 12505640
(E)-1,2-diphenylethene-1,2-diolate
CID 14292352
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
phenyl-(1-sulfanylcyclohexyl)methanone
CID 151401911
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436
2-phenyl-2-pyridin-2-ylethenimine
CID 139237404
[chloro(cyclopropylidene)methyl]benzene
CID 11412576
1-[bromo(phenyl)methylidene]piperidin-1-ium
CID 550271
2-carboxyphenolate;1,2-diphenylethane-1,2-dione
CID 54725784
cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)
CID 50910437
cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride
CID 54608591

Frequently Asked Questions

What is the IUPAC name of 2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of 2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate (CID 13017092) is 2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for 2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for 2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N[N+](=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is JKFZAQUSWQFHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c19-15-11-12-18(17-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate?
2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 250.30 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 13017092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).