[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate

C17H16N4O5S — CID 122184817

IUPAC[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate
SMILESCc1ccc(-c2cc(CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H16N4O5S/c1-12-2-4-13(5-3-12)17-10-14(11-26-21(22)23)19-20(17)15-6-8-16(9-7-15)27(18,24)25/h2-10H,11H2,1H3,(H2,18,24,25)
InChIKeyVWJROAKOISAIRR-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.20
Rot. Bonds6

About [5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate

[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate (PubChem CID 122184817) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate
PubChem CID122184817
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate
SMILESCc1ccc(-c2cc(CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H16N4O5S/c1-12-2-4-13(5-3-12)17-10-14(11-26-21(22)23)19-20(17)15-6-8-16(9-7-15)27(18,24)25/h2-10H,11H2,1H3,(H2,18,24,25)
InChIKeyVWJROAKOISAIRR-UHFFFAOYSA-N
XLogP2.20
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
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 [5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate?
The IUPAC name of [5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate (CID 122184817) is [5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate.
What is the SMILES notation for [5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate?
The canonical SMILES for [5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate is Cc1ccc(-c2cc(CO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate?
The InChIKey is VWJROAKOISAIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-12-2-4-13(5-3-12)17-10-14(11-26-21(22)23)19-20(17)15-6-8-16(9-7-15)27(18,24)25/h2-10H,11H2,1H3,(H2,18,24,25).
What are the key properties of [5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate?
[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate has a molecular weight of 388.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl nitrate is sourced from PubChem (CID 122184817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).