[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate

C30H22ClN3O4S — CID 5147379

IUPAC[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate
SMILESCOC1=CC(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)=C=C=C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H22ClN3O4S/c1-21-8-15-26(16-9-21)39(35,36)38-28-17-10-22(18-29(28)37-2)20-32-30-19-27(23-11-13-24(31)14-12-23)33-34(30)25-6-4-3-5-7-25/h3-9,11-16,18-20H,1-2H3
InChIKeySLYNBEFUQPVBDD-UHFFFAOYSA-N
MW556.04 g/mol
LogP6.72
Rot. Bonds8

About [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate

[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate (PubChem CID 5147379) has the molecular formula C30H22ClN3O4S and a molecular weight of 556.04 g/mol. Its IUPAC name is [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate
PubChem CID5147379
Molecular FormulaC30H22ClN3O4S
Molecular Weight556.04 g/mol
Exact Mass555.10
IUPAC Name[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate
SMILESCOC1=CC(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)=C=C=C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H22ClN3O4S/c1-21-8-15-26(16-9-21)39(35,36)38-28-17-10-22(18-29(28)37-2)20-32-30-19-27(23-11-13-24(31)14-12-23)33-34(30)25-6-4-3-5-7-25/h3-9,11-16,18-20H,1-2H3
InChIKeySLYNBEFUQPVBDD-UHFFFAOYSA-N
XLogP6.72
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.04
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate (CID 5147379) is [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate is COC1=CC(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)=C=C=C1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate?
The InChIKey is SLYNBEFUQPVBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O4S/c1-21-8-15-26(16-9-21)39(35,36)38-28-17-10-22(18-29(28)37-2)20-32-30-19-27(23-11-13-24(31)14-12-23)33-34(30)25-6-4-3-5-7-25/h3-9,11-16,18-20H,1-2H3.
What are the key properties of [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate?
[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate has a molecular weight of 556.04 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-methoxycyclohexa-1,2,3,5-tetraen-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 5147379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).