ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate

C9H12F2N2O2 — CID 151408615

IUPACethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)F)n[nH]c1CF
InChIInChI=1S/C9H12F2N2O2/c1-3-15-9(14)7-6(4-10)12-13-8(7)5(2)11/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyOYAGRDGCZQLITM-UHFFFAOYSA-N
MW218.20 g/mol
LogP2.09
Rot. Bonds4

About ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 151408615) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID151408615
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Nameethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)F)n[nH]c1CF
InChIInChI=1S/C9H12F2N2O2/c1-3-15-9(14)7-6(4-10)12-13-8(7)5(2)11/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyOYAGRDGCZQLITM-UHFFFAOYSA-N
XLogP2.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 215436
Ethyl 3-methyl-5-(nonafluorobutyl)-1H-pyrazole-4-carboxylate
CID 658697
Methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080
ethyl 3-ethyl-1H-pyrazole-4-carboxylate
CID 22831675
ethyl 3-(chloromethyl)-5-methyl-1H-pyrazole-4-carboxylate hydrochloride
CID 23151474
3-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 43144165
ethyl 3-cyclopentyl-5-propyl-1H-pyrazole-4-carboxylate
CID 172435055
ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 69129338
Ethyl 3-acetyl-5-methyl-1H-pyrazole-4-carboxylate
CID 12333114
Ethyl 3-amino-5-(perfluoroethyl)-1h-pyrazole-4-carboxylate
CID 176453019
methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 46835606
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 53430191

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate (CID 151408615) is ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(C)F)n[nH]c1CF.
What is the InChIKey of ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is OYAGRDGCZQLITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-3-15-9(14)7-6(4-10)12-13-8(7)5(2)11/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 218.20 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 151408615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).