[4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate

C19H13Cl2F3N2O4S — CID 10815031

IUPAC[4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C19H13Cl2F3N2O4S/c1-10-3-6-12(7-4-10)31(28,29)30-18-15(17(19(22,23)24)25-26(18)2)16(27)13-8-5-11(20)9-14(13)21/h3-9H,1-2H3
InChIKeyWJCQSQFAKSVFRQ-UHFFFAOYSA-N
MW493.29 g/mol
LogP5.05
Rot. Bonds5

About [4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate

[4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 10815031) has the molecular formula C19H13Cl2F3N2O4S and a molecular weight of 493.29 g/mol. Its IUPAC name is [4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID10815031
Molecular FormulaC19H13Cl2F3N2O4S
Molecular Weight493.29 g/mol
Exact Mass491.99
IUPAC Name[4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C19H13Cl2F3N2O4S/c1-10-3-6-12(7-4-10)31(28,29)30-18-15(17(19(22,23)24)25-26(18)2)16(27)13-8-5-11(20)9-14(13)21/h3-9H,1-2H3
InChIKeyWJCQSQFAKSVFRQ-UHFFFAOYSA-N
XLogP5.05
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.29
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate (CID 10815031) is [4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C(F)(F)F)nn2C)cc1.
What is the InChIKey of [4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is WJCQSQFAKSVFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O4S/c1-10-3-6-12(7-4-10)31(28,29)30-18-15(17(19(22,23)24)25-26(18)2)16(27)13-8-5-11(20)9-14(13)21/h3-9H,1-2H3.
What are the key properties of [4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
[4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 493.29 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10815031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).