[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate

C15H14F4N2O2S — CID 1478763

IUPAC[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate
SMILESCCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccc(F)cc1
InChIInChI=1S/C15H14F4N2O2S/c1-3-12(22)23-8-11-13(15(17,18)19)20-21(2)14(11)24-10-6-4-9(16)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyUZISXOAOEYHJHI-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.18
Rot. Bonds5

About [5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate

[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate (PubChem CID 1478763) has the molecular formula C15H14F4N2O2S and a molecular weight of 362.35 g/mol. Its IUPAC name is [5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate
PubChem CID1478763
Molecular FormulaC15H14F4N2O2S
Molecular Weight362.35 g/mol
Exact Mass362.07
IUPAC Name[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate
SMILESCCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccc(F)cc1
InChIInChI=1S/C15H14F4N2O2S/c1-3-12(22)23-8-11-13(15(17,18)19)20-21(2)14(11)24-10-6-4-9(16)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyUZISXOAOEYHJHI-UHFFFAOYSA-N
XLogP4.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate?
The IUPAC name of [5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate (CID 1478763) is [5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate.
What is the SMILES notation for [5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate?
The canonical SMILES for [5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate is CCC(=O)OCc1c(C(F)(F)F)nn(C)c1Sc1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate?
The InChIKey is UZISXOAOEYHJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N2O2S/c1-3-12(22)23-8-11-13(15(17,18)19)20-21(2)14(11)24-10-6-4-9(16)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of [5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate?
[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate has a molecular weight of 362.35 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl propanoate is sourced from PubChem (CID 1478763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).