[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate

C19H18Cl2N2O4S — CID 42727183

IUPAC[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cc(C(C)C)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H18Cl2N2O4S/c1-12(2)18-11-19(23(22-18)13-4-9-16(20)17(21)10-13)27-28(24,25)15-7-5-14(26-3)6-8-15/h4-12H,1-3H3
InChIKeyBYOLTRUTLHEHRN-UHFFFAOYSA-N
MW441.34 g/mol
LogP5.08
Rot. Bonds6

About [1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate

[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate (PubChem CID 42727183) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate
PubChem CID42727183
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC Name[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cc(C(C)C)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H18Cl2N2O4S/c1-12(2)18-11-19(23(22-18)13-4-9-16(20)17(21)10-13)27-28(24,25)15-7-5-14(26-3)6-8-15/h4-12H,1-3H3
InChIKeyBYOLTRUTLHEHRN-UHFFFAOYSA-N
XLogP5.08
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.34
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-2-sulfonate
CID 42727225
[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
CID 3658647
[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate
CID 42727037
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] benzoate
CID 1061693
(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate
CID 54523118
2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid
CID 22696558
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 42727157
N-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 46107900
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate
CID 3419088
[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate
CID 42726871
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate
CID 42727104
N-[(3,4-dichlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 897393

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate?
The IUPAC name of [1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate (CID 42727183) is [1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate?
The canonical SMILES for [1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cc(C(C)C)nn2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate?
The InChIKey is BYOLTRUTLHEHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-12(2)18-11-19(23(22-18)13-4-9-16(20)17(21)10-13)27-28(24,25)15-7-5-14(26-3)6-8-15/h4-12H,1-3H3.
What are the key properties of [1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate?
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate has a molecular weight of 441.34 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 42727183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).