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

C11H11F7N2O2 — CID 125472166

IUPACethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)n(C)n1
InChIInChI=1S/C11H11F7N2O2/c1-3-22-8(21)5-6-4-7(20(2)19-6)9(12,13)10(14,15)11(16,17)18/h4H,3,5H2,1-2H3
InChIKeyYKRCJHNYACIIBC-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.82
Rot. Bonds5

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

ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate (PubChem CID 125472166) has the molecular formula C11H11F7N2O2 and a molecular weight of 336.21 g/mol. Its IUPAC name is ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate
PubChem CID125472166
Molecular FormulaC11H11F7N2O2
Molecular Weight336.21 g/mol
Exact Mass336.07
IUPAC Nameethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)n(C)n1
InChIInChI=1S/C11H11F7N2O2/c1-3-22-8(21)5-6-4-7(20(2)19-6)9(12,13)10(14,15)11(16,17)18/h4H,3,5H2,1-2H3
InChIKeyYKRCJHNYACIIBC-UHFFFAOYSA-N
XLogP2.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dimethyl-1H-pyrazol-5-yl)acetic acid
CID 15321738
Ethyl [3-(heptafluoropropyl)-1-methyl-1H-pyrazol-5-yl]acetate
CID 102191289
2-(1,5-dimethyl-1H-pyrazol-3-yl)acetic acid
CID 23397163
1-Methyl-5-(trifluoromethyl)-1H-pyrazole-3-acetic acid
CID 50896679
2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]acetic acid
CID 60136553
1H-Pyrazole-5-acetic acid, 3-cyclopropyl-1-methyl-
CID 50896801
2-(1,3-dimethyl-1H-pyrazol-5-yl)acetic acid hydrochloride
CID 137935853
Methyl 1-(1,5-dimethylpyrazol-3-yl)cyclopropane-1-carboxylate
CID 139219161
Methyl 2-[4-iodo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetate
CID 11717222
ethyl 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]acetate
CID 121256213
Methyl 2-(5-ethenyl-1-methylpyrazol-3-yl)-2,2-difluoroacetate
CID 123312881
Methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate
CID 166977224

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate (CID 125472166) is ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate is CCOC(=O)Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)n(C)n1.
What is the InChIKey of ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate?
The InChIKey is YKRCJHNYACIIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F7N2O2/c1-3-22-8(21)5-6-4-7(20(2)19-6)9(12,13)10(14,15)11(16,17)18/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate?
ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate has a molecular weight of 336.21 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-3-yl]acetate is sourced from PubChem (CID 125472166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).