(1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate

C16H16N2O — CID 135078921

IUPAC(1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N/[N+]1=C\c1ccc2ccccc2c1
InChIInChI=1S/C16H16N2O/c1-16(2)10-15(19)17-18(16)11-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11H,10H2,1-2H3/b18-11-
InChIKeyGCRYDBSDODRSRR-WQRHYEAKSA-N
MW252.32 g/mol
LogP2.13
Rot. Bonds1

About (1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate

(1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate (PubChem CID 135078921) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is (1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate.

Molecular Properties

Compound Name(1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate
PubChem CID135078921
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name(1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate
SMILESCC1(C)CC([O-])=N/[N+]1=C\c1ccc2ccccc2c1
InChIInChI=1S/C16H16N2O/c1-16(2)10-15(19)17-18(16)11-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11H,10H2,1-2H3/b18-11-
InChIKeyGCRYDBSDODRSRR-WQRHYEAKSA-N
XLogP2.13
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.13
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

Naphthalene, 2-t-butyliminomethyl-
CID 607259
(1Z)-5,5-dimethyl-1-[(2,4,6-trimethylphenyl)methylidene]-4H-pyrazol-1-ium-3-olate
CID 15505754
(1Z)-1-[(4-tert-butylphenyl)methylidene]-5,5-dimethyl-4H-pyrazol-1-ium-3-olate
CID 44238619
(2Z)-2-(anthracen-1-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134924212
(2Z)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134924214
(1Z)-5,5-dimethyl-1-(pyren-4-ylmethylidene)-4H-pyrazol-1-ium-3-olate
CID 134924561
(2E)-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925254
(2Z,4S)-4-hexyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925256
(2E)-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925277
(2E)-4-methyl-2-(1-pyren-4-ylethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925279
(2E)-4-methyl-2-[phenyl(pyren-4-yl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925390
(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925645

Frequently Asked Questions

What is the IUPAC name of (1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate?
The IUPAC name of (1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate (CID 135078921) is (1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate.
What is the SMILES notation for (1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate?
The canonical SMILES for (1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate is CC1(C)CC([O-])=N/[N+]1=C\c1ccc2ccccc2c1.
What is the InChIKey of (1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate?
The InChIKey is GCRYDBSDODRSRR-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H16N2O/c1-16(2)10-15(19)17-18(16)11-12-7-8-13-5-3-4-6-14(13)9-12/h3-9,11H,10H2,1-2H3/b18-11-.
What are the key properties of (1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate?
(1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate has a molecular weight of 252.32 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-5,5-dimethyl-1-(naphthalen-2-ylmethylidene)-4H-pyrazol-1-ium-3-olate is sourced from PubChem (CID 135078921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).