1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate

C8H9F3N2O2 — CID 174537215

IUPAC1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
SMILESCC(Cc1cn[nH]c1C(F)(F)F)OC=O
InChIInChI=1S/C8H9F3N2O2/c1-5(15-4-14)2-6-3-12-13-7(6)8(9,10)11/h3-5H,2H2,1H3,(H,12,13)
InChIKeyOOJBSONTMGAMDT-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.53
Rot. Bonds4

About 1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate

1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate (PubChem CID 174537215) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
PubChem CID174537215
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
SMILESCC(Cc1cn[nH]c1C(F)(F)F)OC=O
InChIInChI=1S/C8H9F3N2O2/c1-5(15-4-14)2-6-3-12-13-7(6)8(9,10)11/h3-5H,2H2,1H3,(H,12,13)
InChIKeyOOJBSONTMGAMDT-UHFFFAOYSA-N
XLogP1.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(3-(trifluoromethyl)-1H-pyrazol-4-yl)acetate
CID 118344738
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 2,2-dimethylpropanoate
CID 53530349
ethyl 3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoate
CID 67779523
2-ethoxy-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanal
CID 88428395
ethyl 2,2-difluoro-2-(4-methyl-1H-pyrazol-5-yl)acetate
CID 101780188
4-(2-methoxyethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 162572387
methyl 4,4-difluoro-2-(5-methyl-1H-pyrazol-4-yl)butanoate
CID 169781925
2-[5-(difluoromethyl)-1H-pyrazol-4-yl]ethyl formate
CID 174321909
[3-(5-cyclopropyl-1H-pyrazol-4-yl)-1,1,1-trifluoropropan-2-yl] formate
CID 174412758
[1,1-difluoro-3-(1H-pyrazol-4-yl)propan-2-yl] formate
CID 174417704
1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
CID 174421654
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl formate
CID 174481714

Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate?
The IUPAC name of 1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate (CID 174537215) is 1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate?
The canonical SMILES for 1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate is CC(Cc1cn[nH]c1C(F)(F)F)OC=O.
What is the InChIKey of 1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate?
The InChIKey is OOJBSONTMGAMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5(15-4-14)2-6-3-12-13-7(6)8(9,10)11/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of 1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate?
1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate has a molecular weight of 222.17 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate is sourced from PubChem (CID 174537215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).