[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate

C19H13BrClF3N2O4S — CID 1475935

IUPAC[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate
SMILESCn1nc(C(F)(F)F)c(COC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H13BrClF3N2O4S/c1-26-17(31(28,29)14-8-4-12(20)5-9-14)15(16(25-26)19(22,23)24)10-30-18(27)11-2-6-13(21)7-3-11/h2-9H,10H2,1H3
InChIKeyVFYOAAGTMZREFQ-UHFFFAOYSA-N
MW537.74 g/mol
LogP5.04
Rot. Bonds5

About [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate

[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate (PubChem CID 1475935) has the molecular formula C19H13BrClF3N2O4S and a molecular weight of 537.74 g/mol. Its IUPAC name is [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate
PubChem CID1475935
Molecular FormulaC19H13BrClF3N2O4S
Molecular Weight537.74 g/mol
Exact Mass535.94
IUPAC Name[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate
SMILESCn1nc(C(F)(F)F)c(COC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H13BrClF3N2O4S/c1-26-17(31(28,29)14-8-4-12(20)5-9-14)15(16(25-26)19(22,23)24)10-30-18(27)11-2-6-13(21)7-3-11/h2-9H,10H2,1H3
InChIKeyVFYOAAGTMZREFQ-UHFFFAOYSA-N
XLogP5.04
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.74
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate?
The IUPAC name of [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate (CID 1475935) is [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate is Cn1nc(C(F)(F)F)c(COC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate?
The InChIKey is VFYOAAGTMZREFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClF3N2O4S/c1-26-17(31(28,29)14-8-4-12(20)5-9-14)15(16(25-26)19(22,23)24)10-30-18(27)11-2-6-13(21)7-3-11/h2-9H,10H2,1H3.
What are the key properties of [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate?
[5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate has a molecular weight of 537.74 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 1475935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).