ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

C10H13F3N2O2 — CID 119053468

IUPACethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1cc(C)c(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-4-17-9(16)7(3)15-5-6(2)8(14-15)10(11,12)13/h5,7H,4H2,1-3H3
InChIKeyUJOVULNTAPNQFR-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.33
Rot. Bonds3

About ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate

ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 119053468) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID119053468
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Nameethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1cc(C)c(C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-4-17-9(16)7(3)15-5-6(2)8(14-15)10(11,12)13/h5,7H,4H2,1-3H3
InChIKeyUJOVULNTAPNQFR-UHFFFAOYSA-N
XLogP2.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 119053468) is ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is CCOC(=O)C(C)n1cc(C)c(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is UJOVULNTAPNQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-4-17-9(16)7(3)15-5-6(2)8(14-15)10(11,12)13/h5,7H,4H2,1-3H3.
What are the key properties of ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 250.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 119053468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).