methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate

C16H17F3N2O2S — CID 170890951

IUPACmethyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCCCc1c(C(F)(F)F)nn(C)c1Sc1ccccc1C(=O)OC
InChIInChI=1S/C16H17F3N2O2S/c1-4-7-11-13(16(17,18)19)20-21(2)14(11)24-12-9-6-5-8-10(12)15(22)23-3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyKEPNOTJZQDGADF-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.33
Rot. Bonds5

About methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate

methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (PubChem CID 170890951) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
PubChem CID170890951
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Namemethyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCCCc1c(C(F)(F)F)nn(C)c1Sc1ccccc1C(=O)OC
InChIInChI=1S/C16H17F3N2O2S/c1-4-7-11-13(16(17,18)19)20-21(2)14(11)24-12-9-6-5-8-10(12)15(22)23-3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyKEPNOTJZQDGADF-UHFFFAOYSA-N
XLogP4.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (CID 170890951) is methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is CCCc1c(C(F)(F)F)nn(C)c1Sc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The InChIKey is KEPNOTJZQDGADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c1-4-7-11-13(16(17,18)19)20-21(2)14(11)24-12-9-6-5-8-10(12)15(22)23-3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate has a molecular weight of 358.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-methyl-4-propyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 170890951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).