ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

C13H11F3N2O3 — CID 711212

IUPACethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)11-10(19)7-18(17-11)9-5-3-4-8(6-9)13(14,15)16/h3-7,19H,2H2,1H3
InChIKeyCONGTUAXDPAEBR-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.77
Rot. Bonds3

About ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 711212) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID711212
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc1O
InChIInChI=1S/C13H11F3N2O3/c1-2-21-12(20)11-10(19)7-18(17-11)9-5-3-4-8(6-9)13(14,15)16/h3-7,19H,2H2,1H3
InChIKeyCONGTUAXDPAEBR-UHFFFAOYSA-N
XLogP2.77
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 711212) is ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc1O.
What is the InChIKey of ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is CONGTUAXDPAEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-21-12(20)11-10(19)7-18(17-11)9-5-3-4-8(6-9)13(14,15)16/h3-7,19H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 711212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).