[5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate

C25H18ClF3N2O2S — CID 3631784

IUPAC[5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate
SMILESCn1nc(-c2ccccc2)c(COC(=O)c2cccc(C(F)(F)F)c2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF3N2O2S/c1-31-23(34-20-12-10-19(26)11-13-20)21(22(30-31)16-6-3-2-4-7-16)15-33-24(32)17-8-5-9-18(14-17)25(27,28)29/h2-14H,15H2,1H3
InChIKeyUBYYCFKJKRCNOA-UHFFFAOYSA-N
MW502.95 g/mol
LogP7.27
Rot. Bonds6

About [5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate

[5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate (PubChem CID 3631784) has the molecular formula C25H18ClF3N2O2S and a molecular weight of 502.95 g/mol. Its IUPAC name is [5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate
PubChem CID3631784
Molecular FormulaC25H18ClF3N2O2S
Molecular Weight502.95 g/mol
Exact Mass502.07
IUPAC Name[5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate
SMILESCn1nc(-c2ccccc2)c(COC(=O)c2cccc(C(F)(F)F)c2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF3N2O2S/c1-31-23(34-20-12-10-19(26)11-13-20)21(22(30-31)16-6-3-2-4-7-16)15-33-24(32)17-8-5-9-18(14-17)25(27,28)29/h2-14H,15H2,1H3
InChIKeyUBYYCFKJKRCNOA-UHFFFAOYSA-N
XLogP7.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.95
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of [5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate (CID 3631784) is [5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for [5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate is Cn1nc(-c2ccccc2)c(COC(=O)c2cccc(C(F)(F)F)c2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate?
The InChIKey is UBYYCFKJKRCNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O2S/c1-31-23(34-20-12-10-19(26)11-13-20)21(22(30-31)16-6-3-2-4-7-16)15-33-24(32)17-8-5-9-18(14-17)25(27,28)29/h2-14H,15H2,1H3.
What are the key properties of [5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate?
[5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate has a molecular weight of 502.95 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 3631784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).