(2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate

C20H24N2O — CID 134925684

IUPAC(2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C/c2ccc3ccccc3c2)N=C1[O-]
InChIInChI=1S/C20H24N2O/c1-2-3-4-5-10-19-15-22(21-20(19)23)14-16-11-12-17-8-6-7-9-18(17)13-16/h6-9,11-14,19H,2-5,10,15H2,1H3/b22-14-/t19-/m0/s1
InChIKeyIVDYYZAXUTZOER-MAGMUUGSSA-N
MW308.43 g/mol
LogP3.55
Rot. Bonds6

About (2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate

(2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 134925684) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name(2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID134925684
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCCC[C@H]1C/[N+](=C/c2ccc3ccccc3c2)N=C1[O-]
InChIInChI=1S/C20H24N2O/c1-2-3-4-5-10-19-15-22(21-20(19)23)14-16-11-12-17-8-6-7-9-18(17)13-16/h6-9,11-14,19H,2-5,10,15H2,1H3/b22-14-/t19-/m0/s1
InChIKeyIVDYYZAXUTZOER-MAGMUUGSSA-N
XLogP3.55
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(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,4S)-2-benzylidene-4-hexyl-3,4-dihydropyrazol-2-ium-5-olate
CID 134925258
(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
(2Z,4S)-4-phenyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925309
(2Z,4S)-4-hexyl-2-[(4-methylphenyl)methylidene]-3,4-dihydropyrazol-2-ium-5-olate
CID 134925394
(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925645
(2Z,3R)-3-methyl-2-(pyren-4-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate
CID 134925666

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of (2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate (CID 134925684) is (2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for (2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for (2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate is CCCCCC[C@H]1C/[N+](=C/c2ccc3ccccc3c2)N=C1[O-].
What is the InChIKey of (2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is IVDYYZAXUTZOER-MAGMUUGSSA-N. The full InChI is InChI=1S/C20H24N2O/c1-2-3-4-5-10-19-15-22(21-20(19)23)14-16-11-12-17-8-6-7-9-18(17)13-16/h6-9,11-14,19H,2-5,10,15H2,1H3/b22-14-/t19-/m0/s1.
What are the key properties of (2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate?
(2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 308.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-4-hexyl-2-(naphthalen-2-ylmethylidene)-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 134925684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).