[4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate

C23H16FN3O3S — CID 126018803

IUPAC[4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate
SMILESCc1cc(N=Cc2c#cc(OS(=O)(=O)c3ccc(F)cc3)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C23H16FN3O3S/c1-17-15-23(27(26-17)20-5-3-2-4-6-20)25-16-18-7-11-21(12-8-18)30-31(28,29)22-13-9-19(24)10-14-22/h2-7,9-11,13-16H,1H3
InChIKeyJSVPBYVQOXIJPJ-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.44
Rot. Bonds6

About [4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate

[4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate (PubChem CID 126018803) has the molecular formula C23H16FN3O3S and a molecular weight of 433.46 g/mol. Its IUPAC name is [4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate
PubChem CID126018803
Molecular FormulaC23H16FN3O3S
Molecular Weight433.46 g/mol
Exact Mass433.09
IUPAC Name[4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate
SMILESCc1cc(N=Cc2c#cc(OS(=O)(=O)c3ccc(F)cc3)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C23H16FN3O3S/c1-17-15-23(27(26-17)20-5-3-2-4-6-20)25-16-18-7-11-21(12-8-18)30-31(28,29)22-13-9-19(24)10-14-22/h2-7,9-11,13-16H,1H3
InChIKeyJSVPBYVQOXIJPJ-UHFFFAOYSA-N
XLogP4.44
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate (CID 126018803) is [4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate is Cc1cc(N=Cc2c#cc(OS(=O)(=O)c3ccc(F)cc3)cc2)n(-c2ccccc2)n1.
What is the InChIKey of [4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
The InChIKey is JSVPBYVQOXIJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3S/c1-17-15-23(27(26-17)20-5-3-2-4-6-20)25-16-18-7-11-21(12-8-18)30-31(28,29)22-13-9-19(24)10-14-22/h2-7,9-11,13-16H,1H3.
What are the key properties of [4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
[4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate has a molecular weight of 433.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 126018803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).