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

C18H23N3O5S — CID 10069149

IUPAC[1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
SMILESCS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2C2CCCCCC2)cc1
InChIInChI=1S/C18H23N3O5S/c1-27(24,25)17-10-8-14(9-11-17)18-12-15(13-26-21(22)23)19-20(18)16-6-4-2-3-5-7-16/h8-12,16H,2-7,13H2,1H3
InChIKeyTWXCMQHEGUIRAL-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.56
Rot. Bonds6

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

[1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate (PubChem CID 10069149) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate.

Molecular Properties

Compound Name[1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
PubChem CID10069149
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate
SMILESCS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2C2CCCCCC2)cc1
InChIInChI=1S/C18H23N3O5S/c1-27(24,25)17-10-8-14(9-11-17)18-12-15(13-26-21(22)23)19-20(18)16-6-4-2-3-5-7-16/h8-12,16H,2-7,13H2,1H3
InChIKeyTWXCMQHEGUIRAL-UHFFFAOYSA-N
XLogP3.56
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.56
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-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The IUPAC name of [1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate (CID 10069149) is [1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate.
What is the SMILES notation for [1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The canonical SMILES for [1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate is CS(=O)(=O)c1ccc(-c2cc(CO[N+](=O)[O-])nn2C2CCCCCC2)cc1.
What is the InChIKey of [1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
The InChIKey is TWXCMQHEGUIRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-27(24,25)17-10-8-14(9-11-17)18-12-15(13-26-21(22)23)19-20(18)16-6-4-2-3-5-7-16/h8-12,16H,2-7,13H2,1H3.
What are the key properties of [1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate?
[1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate has a molecular weight of 393.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cycloheptyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]methyl nitrate is sourced from PubChem (CID 10069149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).