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

C28H17ClFN3O3S — CID 126027241

IUPAC[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1c#cc(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H17ClFN3O3S/c29-22-10-8-21(9-11-22)27-18-28(33(32-27)24-4-2-1-3-5-24)31-19-20-6-14-25(15-7-20)36-37(34,35)26-16-12-23(30)13-17-26/h1-6,8-14,16-19H
InChIKeyRSCORUUPUNFNFQ-UHFFFAOYSA-N
MW529.98 g/mol
LogP6.45
Rot. Bonds7

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

[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate (PubChem CID 126027241) has the molecular formula C28H17ClFN3O3S and a molecular weight of 529.98 g/mol. Its IUPAC name is [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate
PubChem CID126027241
Molecular FormulaC28H17ClFN3O3S
Molecular Weight529.98 g/mol
Exact Mass529.07
IUPAC Name[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1c#cc(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H17ClFN3O3S/c29-22-10-8-21(9-11-22)27-18-28(33(32-27)24-4-2-1-3-5-24)31-19-20-6-14-25(15-7-20)36-37(34,35)26-16-12-23(30)13-17-26/h1-6,8-14,16-19H
InChIKeyRSCORUUPUNFNFQ-UHFFFAOYSA-N
XLogP6.45
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.98
LogP ≤ 56.45
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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Related Compounds

3-(4-Chlorophenyl)-1-(2-fluorophenoxy)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 4662589
[4-[(1,3-Diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-fluorobenzenesulfonate
CID 126016476
[4-[(5-Methyl-2-phenylpyrazol-3-yl)iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate
CID 126018803
[4-[[3-(4-Methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate
CID 126020849
4-[(E)-{[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-5-yl]imino}methyl]phenyl 4-methylbenzenesulfonate
CID 9600213
[4-[[3-(4-Methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 3653822
[4-[[3-(4-Chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate
CID 5147379
[4-[[3-(4-Chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate
CID 5149807
[4-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate
CID 9609586
[4-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate
CID 9609647
[4-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 21229601
[4-[[3-(4-Chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 73748981

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate (CID 126027241) is [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate is O=S(=O)(Oc1c#cc(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
The InChIKey is RSCORUUPUNFNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClFN3O3S/c29-22-10-8-21(9-11-22)27-18-28(33(32-27)24-4-2-1-3-5-24)31-19-20-6-14-25(15-7-20)36-37(34,35)26-16-12-23(30)13-17-26/h1-6,8-14,16-19H.
What are the key properties of [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate?
[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate has a molecular weight of 529.98 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]cyclohexa-1,3-dien-5-yn-1-yl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 126027241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).