ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate

C10H9F7N2O2 — CID 102191287

IUPACethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C10H9F7N2O2/c1-2-21-7(20)4-5-3-6(19-18-5)8(11,12)9(13,14)10(15,16)17/h3H,2,4H2,1H3,(H,18,19)
InChIKeyGJBXBDJDLLPLPD-UHFFFAOYSA-N
MW322.18 g/mol
LogP2.80
Rot. Bonds5

About ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate

ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate (PubChem CID 102191287) has the molecular formula C10H9F7N2O2 and a molecular weight of 322.18 g/mol. Its IUPAC name is ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate
PubChem CID102191287
Molecular FormulaC10H9F7N2O2
Molecular Weight322.18 g/mol
Exact Mass322.06
IUPAC Nameethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C10H9F7N2O2/c1-2-21-7(20)4-5-3-6(19-18-5)8(11,12)9(13,14)10(15,16)17/h3H,2,4H2,1H3,(H,18,19)
InChIKeyGJBXBDJDLLPLPD-UHFFFAOYSA-N
XLogP2.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole
CID 2775813
5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole
CID 91600534
ethyl 2-[4-fluoro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096696
ethyl 2-[3-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017762
ethyl 2-[3-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133103838
ethyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097919
ethyl 2-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 118168634
ethyl 2-[2-amino-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 133098328
ethyl 2-[5-bromo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097921
ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate
CID 171030486
ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 176568789
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate (CID 102191287) is ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate is CCOC(=O)Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)n[nH]1.
What is the InChIKey of ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate?
The InChIKey is GJBXBDJDLLPLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F7N2O2/c1-2-21-7(20)4-5-3-6(19-18-5)8(11,12)9(13,14)10(15,16)17/h3H,2,4H2,1H3,(H,18,19).
What are the key properties of ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate?
ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate has a molecular weight of 322.18 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 102191287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).