ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate

C16H17F3N2O4 — CID 156771833

IUPACethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(OCC(O)C(F)(F)F)cc2)c1
InChIInChI=1S/C16H17F3N2O4/c1-2-24-15(23)12-7-20-21(9-12)8-11-3-5-13(6-4-11)25-10-14(22)16(17,18)19/h3-7,9,14,22H,2,8,10H2,1H3
InChIKeyHJWWLSUMYXSJAY-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.41
Rot. Bonds7

About ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 156771833) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
PubChem CID156771833
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Nameethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(OCC(O)C(F)(F)F)cc2)c1
InChIInChI=1S/C16H17F3N2O4/c1-2-24-15(23)12-7-20-21(9-12)8-11-3-5-13(6-4-11)25-10-14(22)16(17,18)19/h3-7,9,14,22H,2,8,10H2,1H3
InChIKeyHJWWLSUMYXSJAY-UHFFFAOYSA-N
XLogP2.41
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 166964963
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
CID 166738242
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
CID 175889479
ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate
CID 173012103
ethyl 1-[[4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]methyl]pyrazole-4-carboxylate
CID 129097196
ethyl 1-[2-(4-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81498880
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
CID 175986068
6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 81497892

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate (CID 156771833) is ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(OCC(O)C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is HJWWLSUMYXSJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-2-24-15(23)12-7-20-21(9-12)8-11-3-5-13(6-4-11)25-10-14(22)16(17,18)19/h3-7,9,14,22H,2,8,10H2,1H3.
What are the key properties of ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 358.32 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 156771833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).