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

C14H11F3N2O3S — CID 2775411

IUPACmethyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H11F3N2O3S/c1-19-12(9(7-20)11(18-19)14(15,16)17)23-10-6-4-3-5-8(10)13(21)22-2/h3-7H,1-2H3
InChIKeyLXJSPNAOHFGHSS-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.19
Rot. Bonds4

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

methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (PubChem CID 2775411) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
PubChem CID2775411
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Namemethyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1c(C=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H11F3N2O3S/c1-19-12(9(7-20)11(18-19)14(15,16)17)23-10-6-4-3-5-8(10)13(21)22-2/h3-7H,1-2H3
InChIKeyLXJSPNAOHFGHSS-UHFFFAOYSA-N
XLogP3.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate (CID 2775411) is methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1c(C=O)c(C(F)(F)F)nn1C.
What is the InChIKey of methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
The InChIKey is LXJSPNAOHFGHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c1-19-12(9(7-20)11(18-19)14(15,16)17)23-10-6-4-3-5-8(10)13(21)22-2/h3-7H,1-2H3.
What are the key properties of methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate?
methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate has a molecular weight of 344.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-formyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylbenzoate is sourced from PubChem (CID 2775411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).