2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate

C10H9ClN2O — CID 3782230

IUPAC2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N[N+](=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C10H9ClN2O/c11-9-3-1-8(2-4-9)7-13-6-5-10(14)12-13/h1-4,7H,5-6H2
InChIKeyBQQZODRIJDCCPY-UHFFFAOYSA-N
MW208.65 g/mol
LogP0.85
Rot. Bonds1

About 2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate

2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 3782230) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID3782230
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N[N+](=Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C10H9ClN2O/c11-9-3-1-8(2-4-9)7-13-6-5-10(14)12-13/h1-4,7H,5-6H2
InChIKeyBQQZODRIJDCCPY-UHFFFAOYSA-N
XLogP0.85
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 50.85
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate (CID 3782230) is 2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N[N+](=Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is BQQZODRIJDCCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c11-9-3-1-8(2-4-9)7-13-6-5-10(14)12-13/h1-4,7H,5-6H2.
What are the key properties of 2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate?
2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 208.65 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 3782230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).