[4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate

C30H25N3O3S — CID 3653822

IUPAC[4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(-c2cc(N=Cc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H25N3O3S/c1-22-8-14-25(15-9-22)29-20-30(33(32-29)26-6-4-3-5-7-26)31-21-24-12-16-27(17-13-24)36-37(34,35)28-18-10-23(2)11-19-28/h3-21H,1-2H3
InChIKeyDGIGBXAONMNHQR-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.67
Rot. Bonds7

About [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate

[4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 3653822) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID3653822
Molecular FormulaC30H25N3O3S
Molecular Weight507.62 g/mol
Exact Mass507.16
IUPAC Name[4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(-c2cc(N=Cc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H25N3O3S/c1-22-8-14-25(15-9-22)29-20-30(33(32-29)26-6-4-3-5-7-26)31-21-24-12-16-27(17-13-24)36-37(34,35)28-18-10-23(2)11-19-28/h3-21H,1-2H3
InChIKeyDGIGBXAONMNHQR-UHFFFAOYSA-N
XLogP6.67
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.67
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-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate (CID 3653822) is [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(-c2cc(N=Cc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is DGIGBXAONMNHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-22-8-14-25(15-9-22)29-20-30(33(32-29)26-6-4-3-5-7-26)31-21-24-12-16-27(17-13-24)36-37(34,35)28-18-10-23(2)11-19-28/h3-21H,1-2H3.
What are the key properties of [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate?
[4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 507.62 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3653822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).