ethyl 2-(fluoromethyl)pyrazole-3-carboxylate

C7H9FN2O2 — CID 140995866

IUPACethyl 2-(fluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1CF
InChIInChI=1S/C7H9FN2O2/c1-2-12-7(11)6-3-4-9-10(6)5-8/h3-4H,2,5H2,1H3
InChIKeyWYTHDEZDXZQAJJ-UHFFFAOYSA-N
MW172.16 g/mol
LogP0.99
Rot. Bonds3

About ethyl 2-(fluoromethyl)pyrazole-3-carboxylate

ethyl 2-(fluoromethyl)pyrazole-3-carboxylate (PubChem CID 140995866) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is ethyl 2-(fluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(fluoromethyl)pyrazole-3-carboxylate
PubChem CID140995866
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Nameethyl 2-(fluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1CF
InChIInChI=1S/C7H9FN2O2/c1-2-12-7(11)6-3-4-9-10(6)5-8/h3-4H,2,5H2,1H3
InChIKeyWYTHDEZDXZQAJJ-UHFFFAOYSA-N
XLogP0.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(dimethylamino)ethyl]pyrazole-3-carboxylate
CID 155487137
2-(fluoromethyl)pyrazole-3-carboxamide
CID 141169291
ethyl 2-tert-butylpyrazole-3-carboxylate
CID 56956209
ethyl 2-propylpyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;sulfur dioxide
CID 165077659
ethyl 2-[(2S)-1-aminopropan-2-yl]pyrazole-3-carboxylate;hydrochloride
CID 121293307
ethyl 2-[(2R)-2-amino-3-(3-bromophenyl)propyl]pyrazole-3-carboxylate
CID 172773105
ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
CID 166889045
ethyl 2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazole-3-carboxylate
CID 155074907
methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 158658547
ethyl 2-(6-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 172719605
ethyl 4-chloro-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58859633
ethyl 1-(2-ethoxycarbonylpyrrol-1-yl)oxypyrrole-2-carboxylate
CID 57142997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(fluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(fluoromethyl)pyrazole-3-carboxylate (CID 140995866) is ethyl 2-(fluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(fluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(fluoromethyl)pyrazole-3-carboxylate is CCOC(=O)c1ccnn1CF.
What is the InChIKey of ethyl 2-(fluoromethyl)pyrazole-3-carboxylate?
The InChIKey is WYTHDEZDXZQAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-2-12-7(11)6-3-4-9-10(6)5-8/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(fluoromethyl)pyrazole-3-carboxylate?
ethyl 2-(fluoromethyl)pyrazole-3-carboxylate has a molecular weight of 172.16 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(fluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 140995866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).