methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate

C8H9F3N2O2 — CID 121213215

IUPACmethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-15-6(14)3-2-5-4-12-13-7(5)8(9,10)11/h4H,2-3H2,1H3,(H,12,13)
InChIKeyQZJAFBXIDFYWBK-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.53
Rot. Bonds3

About methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate

methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate (PubChem CID 121213215) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate
PubChem CID121213215
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Namemethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-15-6(14)3-2-5-4-12-13-7(5)8(9,10)11/h4H,2-3H2,1H3,(H,12,13)
InChIKeyQZJAFBXIDFYWBK-UHFFFAOYSA-N
XLogP1.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 55279075
methyl 2-amino-4-(3-(trifluoromethyl)-1H-pyrazol-4-yl)butanoate hydrochloride
CID 138046229
3-(3-Trifluoromethyl-1H-pyrazol-4-yl)-propionaldehyde
CID 17984121
ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate
CID 67779523
2-amino-3-[3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 82662243
2-ethoxy-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanal
CID 88428395
(2S)-2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 96886668
ethyl 2,2-difluoro-2-(4-methyl-1H-pyrazol-5-yl)acetate
CID 101780188
methyl 2-[4-(difluoromethyl)-1H-pyrazol-5-yl]acetate
CID 165138757
methyl 4,4-difluoro-2-(5-methyl-1H-pyrazol-4-yl)butanoate
CID 169781925
1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
CID 174537215
2-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]butanal
CID 174763924

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate (CID 121213215) is methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate is COC(=O)CCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate?
The InChIKey is QZJAFBXIDFYWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-15-6(14)3-2-5-4-12-13-7(5)8(9,10)11/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate?
methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate has a molecular weight of 222.17 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate is sourced from PubChem (CID 121213215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).