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

C30H22ClN3O4S — CID 5149807

IUPAC[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate
SMILESCCOC1=CC(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)=C=C=C1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H22ClN3O4S/c1-2-37-29-19-22(13-18-28(29)38-39(35,36)26-11-7-4-8-12-26)21-32-30-20-27(23-14-16-24(31)17-15-23)33-34(30)25-9-5-3-6-10-25/h3-12,14-17,19-21H,2H2,1H3
InChIKeyAMMVQZRCLJFJJD-UHFFFAOYSA-N
MW556.04 g/mol
LogP6.80
Rot. Bonds9

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

[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate (PubChem CID 5149807) 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-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate.

Molecular Properties

Compound Name[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate
PubChem CID5149807
Molecular FormulaC30H22ClN3O4S
Molecular Weight556.04 g/mol
Exact Mass555.10
IUPAC Name[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate
SMILESCCOC1=CC(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)=C=C=C1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H22ClN3O4S/c1-2-37-29-19-22(13-18-28(29)38-39(35,36)26-11-7-4-8-12-26)21-32-30-20-27(23-14-16-24(31)17-15-23)33-34(30)25-9-5-3-6-10-25/h3-12,14-17,19-21H,2H2,1H3
InChIKeyAMMVQZRCLJFJJD-UHFFFAOYSA-N
XLogP6.80
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.04
LogP ≤ 56.80
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-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate?
The IUPAC name of [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate (CID 5149807) is [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate.
What is the SMILES notation for [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate?
The canonical SMILES for [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate is CCOC1=CC(C=Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)=C=C=C1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate?
The InChIKey is AMMVQZRCLJFJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN3O4S/c1-2-37-29-19-22(13-18-28(29)38-39(35,36)26-11-7-4-8-12-26)21-32-30-20-27(23-14-16-24(31)17-15-23)33-34(30)25-9-5-3-6-10-25/h3-12,14-17,19-21H,2H2,1H3.
What are the key properties of [4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate?
[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]-6-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate has a molecular weight of 556.04 g/mol, XLogP of 6.80, 9 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-ethoxycyclohexa-1,2,3,5-tetraen-1-yl] benzenesulfonate is sourced from PubChem (CID 5149807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).