1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate

C32H25Cl3N4O8S2 — CID 23013731

About 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate

1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate (PubChem CID 23013731) has the molecular formula C32H25Cl3N4O8S2 and a molecular weight of 764.07 g/mol. Its IUPAC name is 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate.

Molecular Properties

• Compound Name: 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate
• PubChem CID: 23013731
• Molecular Formula: C32H25Cl3N4O8S2
• Molecular Weight: 764.07 g/mol
• Exact Mass: 762.02
• IUPAC Name: 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate
• SMILES: Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OS(=O)(=O)c1ccccc1S(=O)(=O)Oc1c(C(=O)c2ccc(Cl)cc2Cl)c(C)nn1C
• InChI: InChI=1S/C32H25Cl3N4O8S2/c1-17-7-6-8-21(19-11-12-19)30(17)45-31-24(16-27(35)36-37-31)46-48(41,42)25-9-4-5-10-26(25)49(43,44)47-32-28(18(2)38-39(32)3)29(40)22-14-13-20(33)15-23(22)34/h4-10,13-16,19H,11-12H2,1-3H3
• InChIKey: LDICVLXZGVFEQL-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 156.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.07
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate?

The IUPAC name of 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate (CID 23013731) is 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate.

What is the SMILES notation for 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate?

The canonical SMILES for 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OS(=O)(=O)c1ccccc1S(=O)(=O)Oc1c(C(=O)c2ccc(Cl)cc2Cl)c(C)nn1C.

What is the InChIKey of 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate?

The InChIKey is LDICVLXZGVFEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl3N4O8S2/c1-17-7-6-8-21(19-11-12-19)30(17)45-31-24(16-27(35)36-37-31)46-48(41,42)25-9-4-5-10-26(25)49(43,44)47-32-28(18(2)38-39(32)3)29(40)22-14-13-20(33)15-23(22)34/h4-10,13-16,19H,11-12H2,1-3H3.

What are the key properties of 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate?

1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate has a molecular weight of 764.07 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 2-O-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] benzene-1,2-disulfonate is sourced from PubChem (CID 23013731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).