2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate

C14H17N3O4S2 — CID 54578192

IUPAC2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate
SMILESCc1cc(OCCSSCCO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C14H17N3O4S2/c1-12-11-14(16(15-12)13-5-3-2-4-6-13)20-7-9-22-23-10-8-21-17(18)19/h2-6,11H,7-10H2,1H3
InChIKeyCOKIUXGTJRAQQX-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.15
Rot. Bonds10

About 2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate

2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate (PubChem CID 54578192) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate.

Molecular Properties

Compound Name2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate
PubChem CID54578192
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Name2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate
SMILESCc1cc(OCCSSCCO[N+](=O)[O-])n(-c2ccccc2)n1
InChIInChI=1S/C14H17N3O4S2/c1-12-11-14(16(15-12)13-5-3-2-4-6-13)20-7-9-22-23-10-8-21-17(18)19/h2-6,11H,7-10H2,1H3
InChIKeyCOKIUXGTJRAQQX-UHFFFAOYSA-N
XLogP3.15
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
2-(5-methyl-2-phenylpyrazol-3-yl)oxy-3-nitropyridine
CID 59830873
3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-phenylpyrazole
CID 59067540
(5-methyl-2-phenylpyrazol-3-yl) 4-(2,3-dinitrooxypropoxy)benzoate
CID 71455194
(5-methyl-2-phenylpyrazol-3-yl) 2-methylpropanoate
CID 155801750
(5-methyl-2-phenylpyrazol-3-yl) N,N-diphenylcarbamate
CID 155801902
N-[(5-methyl-2-phenylpyrazol-3-yl)oxymethyl]cyclohexanecarboxamide
CID 146422801
(5-methyl-2-phenylpyrazol-3-yl) heptanoate
CID 155801802
(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-hydroxybenzoate
CID 146422622
5-ethoxy-3-methyl-1-(2-methylphenyl)pyrazole
CID 45094433
(5-methyl-2-phenylpyrazol-3-yl)oxymethyl 3-(dimethylamino)-2-phenylmethoxybenzoate
CID 146423997
[3-[[4-[5-(cyclopentanecarbonyloxymethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]-1-phenylpyrazol-5-yl]oxymethyl cyclohexanecarboxylate
CID 146422853

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate?
The IUPAC name of 2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate (CID 54578192) is 2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate.
What is the SMILES notation for 2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate?
The canonical SMILES for 2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate is Cc1cc(OCCSSCCO[N+](=O)[O-])n(-c2ccccc2)n1.
What is the InChIKey of 2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate?
The InChIKey is COKIUXGTJRAQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-12-11-14(16(15-12)13-5-3-2-4-6-13)20-7-9-22-23-10-8-21-17(18)19/h2-6,11H,7-10H2,1H3.
What are the key properties of 2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate?
2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate has a molecular weight of 355.44 g/mol, XLogP of 3.15, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-2-phenylpyrazol-3-yl)oxyethyldisulfanyl]ethyl nitrate is sourced from PubChem (CID 54578192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).