[1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate

C19H25N3O5S — CID 10046983

IUPAC[1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
SMILESCS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2C2CCCCCCC2)cc1
InChIInChI=1S/C19H25N3O5S/c1-28(25,26)18-11-9-15(10-12-18)19-13-16(14-27-22(23)24)20-21(19)17-7-5-3-2-4-6-8-17/h9-13,17H,2-8,14H2,1H3
InChIKeyGORVNCPAYFTKGV-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.95
Rot. Bonds6

About [1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate

[1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate (PubChem CID 10046983) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate.

Molecular Properties

Compound Name[1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
PubChem CID10046983
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
SMILESCS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2C2CCCCCCC2)cc1
InChIInChI=1S/C19H25N3O5S/c1-28(25,26)18-11-9-15(10-12-18)19-13-16(14-27-22(23)24)20-21(19)17-7-5-3-2-4-6-8-17/h9-13,17H,2-8,14H2,1H3
InChIKeyGORVNCPAYFTKGV-UHFFFAOYSA-N
XLogP3.95
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The IUPAC name of [1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate (CID 10046983) is [1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate.
What is the SMILES notation for [1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The canonical SMILES for [1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate is CS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2C2CCCCCCC2)cc1.
What is the InChIKey of [1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The InChIKey is GORVNCPAYFTKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-28(25,26)18-11-9-15(10-12-18)19-13-16(14-27-22(23)24)20-21(19)17-7-5-3-2-4-6-8-17/h9-13,17H,2-8,14H2,1H3.
What are the key properties of [1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
[1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate has a molecular weight of 407.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclooctyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate is sourced from PubChem (CID 10046983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).