[(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate

C21H19N5O6S — CID 135430768

IUPAC[(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate
SMILESCS(=O)(=O)c1ccc(-c2cc(/C(CCCO[N+](=O)[O-])=N/O)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H19N5O6S/c1-33(30,31)18-10-6-16(7-11-18)21-13-20(19(24-27)3-2-12-32-26(28)29)23-25(21)17-8-4-15(14-22)5-9-17/h4-11,13,27H,2-3,12H2,1H3/b24-19+
InChIKeyYSBJMLMTXNXDMI-LYBHJNIJSA-N
MW469.48 g/mol
LogP2.98
Rot. Bonds9

About [(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate

[(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate (PubChem CID 135430768) has the molecular formula C21H19N5O6S and a molecular weight of 469.48 g/mol. Its IUPAC name is [(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate.

Molecular Properties

Compound Name[(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate
PubChem CID135430768
Molecular FormulaC21H19N5O6S
Molecular Weight469.48 g/mol
Exact Mass469.11
IUPAC Name[(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate
SMILESCS(=O)(=O)c1ccc(-c2cc(/C(CCCO[N+](=O)[O-])=N/O)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H19N5O6S/c1-33(30,31)18-10-6-16(7-11-18)21-13-20(19(24-27)3-2-12-32-26(28)29)23-25(21)17-8-4-15(14-22)5-9-17/h4-11,13,27H,2-3,12H2,1H3/b24-19+
InChIKeyYSBJMLMTXNXDMI-LYBHJNIJSA-N
XLogP2.98
TPSA160.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 [(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate?
The IUPAC name of [(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate (CID 135430768) is [(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate.
What is the SMILES notation for [(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate?
The canonical SMILES for [(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate is CS(=O)(=O)c1ccc(-c2cc(/C(CCCO[N+](=O)[O-])=N/O)nn2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of [(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate?
The InChIKey is YSBJMLMTXNXDMI-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H19N5O6S/c1-33(30,31)18-10-6-16(7-11-18)21-13-20(19(24-27)3-2-12-32-26(28)29)23-25(21)17-8-4-15(14-22)5-9-17/h4-11,13,27H,2-3,12H2,1H3/b24-19+.
What are the key properties of [(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate?
[(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate has a molecular weight of 469.48 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[1-(4-cyanophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-4-hydroxyiminobutyl] nitrate is sourced from PubChem (CID 135430768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).