(2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate

C14H18N2O — CID 135072862

IUPAC(2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESCC(C)(C)C1CC([O-])=N/[N+]1=C\c1ccccc1
InChIInChI=1S/C14H18N2O/c1-14(2,3)12-9-13(17)15-16(12)10-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/b16-10-
InChIKeyGIODOGOFCJBQFG-YBEGLDIGSA-N
MW230.31 g/mol
LogP1.61
Rot. Bonds1

About (2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate

(2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 135072862) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID135072862
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate
SMILESCC(C)(C)C1CC([O-])=N/[N+]1=C\c1ccccc1
InChIInChI=1S/C14H18N2O/c1-14(2,3)12-9-13(17)15-16(12)10-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/b16-10-
InChIKeyGIODOGOFCJBQFG-YBEGLDIGSA-N
XLogP1.61
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
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

(E)-2-Benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 5919027
AC1Nybhi
CID 5875398
(2Z)-2-[(2-fluorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 11148217
(2Z)-2-[(4-fluorophenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 11974384
(1Z)-1-[(4-fluorophenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 135083789
(1Z)-1-benzylidene-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 11206463
(Z)-2-benzylidene-5-oxopyrazolidin-2-ium-1-ide
CID 11401051
(2E)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199807
(2Z)-2-benzylidene-3H-diazet-2-ium-4-olate
CID 12869034
(2Z)-2-benzylidene-4-methyl-3,4-dihydropyrazol-2-ium-5-olate
CID 14933813
(1Z)-1-[(4-tert-butylphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 44238619
2-(2,2-dimethyl-1-phenylpropylidene)-3H-diazet-2-ium-4-olate
CID 134924557

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate (CID 135072862) is (2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate is CC(C)(C)C1CC([O-])=N/[N+]1=C\c1ccccc1.
What is the InChIKey of (2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is GIODOGOFCJBQFG-YBEGLDIGSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2,3)12-9-13(17)15-16(12)10-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/b16-10-.
What are the key properties of (2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate?
(2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 230.31 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 135072862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).