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

C16H20N2O — CID 177453070

IUPAC(2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)C(C2CCCCC2)C1
InChIInChI=1S/C16H20N2O/c19-16-11-15(14-9-5-2-6-10-14)18(17-16)12-13-7-3-1-4-8-13/h1,3-4,7-8,12,14-15H,2,5-6,9-11H2/b18-12-
InChIKeyCUPURUBNBOLUAN-PDGQHHTCSA-N
MW256.35 g/mol
LogP2.14
Rot. Bonds2

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

(2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 177453070) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is (2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID177453070
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name(2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate
SMILES[O-]C1=N/[N+](=C\c2ccccc2)C(C2CCCCC2)C1
InChIInChI=1S/C16H20N2O/c19-16-11-15(14-9-5-2-6-10-14)18(17-16)12-13-7-3-1-4-8-13/h1,3-4,7-8,12,14-15H,2,5-6,9-11H2/b18-12-
InChIKeyCUPURUBNBOLUAN-PDGQHHTCSA-N
XLogP2.14
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.14
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

AC1Nybhi
CID 5875398
(2Z)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199809
2-Benzhydrylidene-3,4-dihydropyrazol-2-ium-5-olate
CID 13017092
(2E,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925258
(2Z,4S)-2-[(4-cyanophenyl)methylidene]-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925281
(2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925394
(2Z)-3-phenyl-2-[(Z)-4-phenylbut-3-enylidene]-3H-diazet-2-ium-4-olate
CID 134925522
(2Z,3R,4R)-2-benzylidene-4-[bis(prop-2-enyl)amino]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925647
(2Z)-2-[(2Z,4E,6E)-7-phenylhepta-2,4,6-trienylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925657
(2Z)-2-[(2Z,4E,6E,8E,10E)-11-phenylundeca-2,4,6,8,10-pentaenylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925659
(2Z,4S)-4-hexyl-2-(naphthalen-1-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925682
(2Z)-2-benzylidene-3-tert-butyl-3,4-dihydropyrazol-2-ium-5-olate
CID 135072862

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate (CID 177453070) is (2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate is [O-]C1=N/[N+](=C\c2ccccc2)C(C2CCCCC2)C1.
What is the InChIKey of (2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is CUPURUBNBOLUAN-PDGQHHTCSA-N. The full InChI is InChI=1S/C16H20N2O/c19-16-11-15(14-9-5-2-6-10-14)18(17-16)12-13-7-3-1-4-8-13/h1,3-4,7-8,12,14-15H,2,5-6,9-11H2/b18-12-.
What are the key properties of (2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate?
(2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 256.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-3-cyclohexyl-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 177453070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).