(4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate

C33H32ClN3O3S — CID 20680149

IUPAC(4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate
SMILESCCC(C)c1ccc(NOS(=O)c2ccc(C3=NN(c4ccc(Cl)cc4)C(=O)C3Cc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C33H32ClN3O3S/c1-4-23(3)25-9-15-28(16-10-25)36-40-41(39)30-19-11-26(12-20-30)32-31(21-24-7-5-22(2)6-8-24)33(38)37(35-32)29-17-13-27(34)14-18-29/h5-20,23,31,36H,4,21H2,1-3H3
InChIKeyKNLJJZOPZXNOTK-UHFFFAOYSA-N
MW586.16 g/mol
LogP7.84
Rot. Bonds10

About (4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate

(4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate (PubChem CID 20680149) has the molecular formula C33H32ClN3O3S and a molecular weight of 586.16 g/mol. Its IUPAC name is (4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate.

Molecular Properties

Compound Name(4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate
PubChem CID20680149
Molecular FormulaC33H32ClN3O3S
Molecular Weight586.16 g/mol
Exact Mass585.19
IUPAC Name(4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate
SMILESCCC(C)c1ccc(NOS(=O)c2ccc(C3=NN(c4ccc(Cl)cc4)C(=O)C3Cc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C33H32ClN3O3S/c1-4-23(3)25-9-15-28(16-10-25)36-40-41(39)30-19-11-26(12-20-30)32-31(21-24-7-5-22(2)6-8-24)33(38)37(35-32)29-17-13-27(34)14-18-29/h5-20,23,31,36H,4,21H2,1-3H3
InChIKeyKNLJJZOPZXNOTK-UHFFFAOYSA-N
XLogP7.84
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.16
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate?
The IUPAC name of (4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate (CID 20680149) is (4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate.
What is the SMILES notation for (4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate?
The canonical SMILES for (4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate is CCC(C)c1ccc(NOS(=O)c2ccc(C3=NN(c4ccc(Cl)cc4)C(=O)C3Cc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of (4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate?
The InChIKey is KNLJJZOPZXNOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O3S/c1-4-23(3)25-9-15-28(16-10-25)36-40-41(39)30-19-11-26(12-20-30)32-31(21-24-7-5-22(2)6-8-24)33(38)37(35-32)29-17-13-27(34)14-18-29/h5-20,23,31,36H,4,21H2,1-3H3.
What are the key properties of (4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate?
(4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate has a molecular weight of 586.16 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylanilino) 4-[1-(4-chlorophenyl)-4-[(4-methylphenyl)methyl]-5-oxo-4H-pyrazol-3-yl]benzenesulfinate is sourced from PubChem (CID 20680149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).