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

C18H17N3O5S — CID 10407883

IUPAC[1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
SMILESCS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O5S/c1-27(24,25)17-9-7-15(8-10-17)18-11-16(13-26-21(22)23)19-20(18)12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3
InChIKeyAISVKZJGJOBXKV-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.71
Rot. Bonds7

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

[1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate (PubChem CID 10407883) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate.

Molecular Properties

Compound Name[1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
PubChem CID10407883
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
SMILESCS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2Cc2ccccc2)cc1
InChIInChI=1S/C18H17N3O5S/c1-27(24,25)17-9-7-15(8-10-17)18-11-16(13-26-21(22)23)19-20(18)12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3
InChIKeyAISVKZJGJOBXKV-UHFFFAOYSA-N
XLogP2.71
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.71
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-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The IUPAC name of [1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate (CID 10407883) is [1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate.
What is the SMILES notation for [1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The canonical SMILES for [1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate is CS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2Cc2ccccc2)cc1.
What is the InChIKey of [1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The InChIKey is AISVKZJGJOBXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-27(24,25)17-9-7-15(8-10-17)18-11-16(13-26-21(22)23)19-20(18)12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3.
What are the key properties of [1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
[1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate has a molecular weight of 387.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate is sourced from PubChem (CID 10407883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).