ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

C14H15F3N2O4 — CID 3152309

IUPACethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(c2ccc(OC)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O4/c1-3-23-12(20)19-13(21,14(15,16)17)8-11(18-19)9-4-6-10(22-2)7-5-9/h4-7,21H,3,8H2,1-2H3
InChIKeyGMTLLNORIVCRLL-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.51
Rot. Bonds3

About ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 3152309) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID3152309
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Nameethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCOC(=O)N1N=C(c2ccc(OC)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O4/c1-3-23-12(20)19-13(21,14(15,16)17)8-11(18-19)9-4-6-10(22-2)7-5-9/h4-7,21H,3,8H2,1-2H3
InChIKeyGMTLLNORIVCRLL-UHFFFAOYSA-N
XLogP2.51
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 3152309) is ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CCOC(=O)N1N=C(c2ccc(OC)cc2)CC1(O)C(F)(F)F.
What is the InChIKey of ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is GMTLLNORIVCRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c1-3-23-12(20)19-13(21,14(15,16)17)8-11(18-19)9-4-6-10(22-2)7-5-9/h4-7,21H,3,8H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 332.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 3152309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).