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

C20H22N4O6S — CID 68818610

IUPAC3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate
SMILESCc1ccc(-c2cc(COCCCO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H22N4O6S/c1-15-3-5-16(6-4-15)20-13-17(14-29-11-2-12-30-24(25)26)22-23(20)18-7-9-19(10-8-18)31(21,27)28/h3-10,13H,2,11-12,14H2,1H3,(H2,21,27,28)
InChIKeyBMVYBQGKMWDCSX-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.61
Rot. Bonds10

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

3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate (PubChem CID 68818610) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate
PubChem CID68818610
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate
SMILESCc1ccc(-c2cc(COCCCO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H22N4O6S/c1-15-3-5-16(6-4-15)20-13-17(14-29-11-2-12-30-24(25)26)22-23(20)18-7-9-19(10-8-18)31(21,27)28/h3-10,13H,2,11-12,14H2,1H3,(H2,21,27,28)
InChIKeyBMVYBQGKMWDCSX-UHFFFAOYSA-N
XLogP2.61
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate?
The IUPAC name of 3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate (CID 68818610) is 3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate.
What is the SMILES notation for 3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate?
The canonical SMILES for 3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate is Cc1ccc(-c2cc(COCCCO[N+](=O)[O-])nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate?
The InChIKey is BMVYBQGKMWDCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-15-3-5-16(6-4-15)20-13-17(14-29-11-2-12-30-24(25)26)22-23(20)18-7-9-19(10-8-18)31(21,27)28/h3-10,13H,2,11-12,14H2,1H3,(H2,21,27,28).
What are the key properties of 3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate?
3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate has a molecular weight of 446.49 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate is sourced from PubChem (CID 68818610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).