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

C17H16N2O — CID 166446312

IUPAC(2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate
SMILESCc1ccc(C2CC([O-])=N/[N+]2=C\c2ccccc2)cc1
InChIInChI=1S/C17H16N2O/c1-13-7-9-15(10-8-13)16-11-17(20)18-19(16)12-14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3/b19-12-
InChIKeyRTJXBNBIEMVDCY-UNOMPAQXSA-N
MW264.33 g/mol
LogP2.25
Rot. Bonds2

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

(2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 166446312) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is (2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID166446312
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name(2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate
SMILESCc1ccc(C2CC([O-])=N/[N+]2=C\c2ccccc2)cc1
InChIInChI=1S/C17H16N2O/c1-13-7-9-15(10-8-13)16-11-17(20)18-19(16)12-14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3/b19-12-
InChIKeyRTJXBNBIEMVDCY-UNOMPAQXSA-N
XLogP2.25
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
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-Methyl-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole
CID 275641
2-Methyl-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazole
CID 21129709
(2Z)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 12199809
2-benzhydrylidene-3-phenyl-3H-diazet-2-ium-4-olate
CID 13017105
(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,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925684
(2Z,3S)-2-benzylidene-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 135076445
(2Z)-2-[(4-bromophenyl)methylidene]-3-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 166446310

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate (CID 166446312) is (2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate is Cc1ccc(C2CC([O-])=N/[N+]2=C\c2ccccc2)cc1.
What is the InChIKey of (2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is RTJXBNBIEMVDCY-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H16N2O/c1-13-7-9-15(10-8-13)16-11-17(20)18-19(16)12-14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3/b19-12-.
What are the key properties of (2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate?
(2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 264.33 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 (2Z)-2-benzylidene-3-(4-methylphenyl)-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 166446312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).