ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate

C11H13F3N2O2 — CID 170796469

IUPACethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate
SMILESCCOC(=O)CC=Cc1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C11H13F3N2O2/c1-3-18-9(17)6-4-5-8-7(2)15-16-10(8)11(12,13)14/h4-5H,3,6H2,1-2H3,(H,15,16)
InChIKeyOZBAJABRAJSPEM-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.70
Rot. Bonds4

About ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate

ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate (PubChem CID 170796469) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate
PubChem CID170796469
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Nameethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate
SMILESCCOC(=O)CC=Cc1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C11H13F3N2O2/c1-3-18-9(17)6-4-5-8-7(2)15-16-10(8)11(12,13)14/h4-5H,3,6H2,1-2H3,(H,15,16)
InChIKeyOZBAJABRAJSPEM-UHFFFAOYSA-N
XLogP2.70
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate?
The IUPAC name of ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate (CID 170796469) is ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate.
What is the SMILES notation for ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate?
The canonical SMILES for ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate is CCOC(=O)CC=Cc1c(C(F)(F)F)n[nH]c1C.
What is the InChIKey of ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate?
The InChIKey is OZBAJABRAJSPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-3-18-9(17)6-4-5-8-7(2)15-16-10(8)11(12,13)14/h4-5H,3,6H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate?
ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate has a molecular weight of 262.23 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoate is sourced from PubChem (CID 170796469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).