ethyl 1-fluoropyrazole-3-carboxylate

C6H7FN2O2 — CID 90960636

IUPACethyl 1-fluoropyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(F)n1
InChIInChI=1S/C6H7FN2O2/c1-2-11-6(10)5-3-4-9(7)8-5/h3-4H,2H2,1H3
InChIKeyVROAHDBYWQRFLY-UHFFFAOYSA-N
MW158.13 g/mol
LogP0.79
Rot. Bonds2

About ethyl 1-fluoropyrazole-3-carboxylate

ethyl 1-fluoropyrazole-3-carboxylate (PubChem CID 90960636) has the molecular formula C6H7FN2O2 and a molecular weight of 158.13 g/mol. Its IUPAC name is ethyl 1-fluoropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-fluoropyrazole-3-carboxylate
PubChem CID90960636
Molecular FormulaC6H7FN2O2
Molecular Weight158.13 g/mol
Exact Mass158.05
IUPAC Nameethyl 1-fluoropyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(F)n1
InChIInChI=1S/C6H7FN2O2/c1-2-11-6(10)5-3-4-9(7)8-5/h3-4H,2H2,1H3
InChIKeyVROAHDBYWQRFLY-UHFFFAOYSA-N
XLogP0.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1H-pyrazole-3-carboxylate
CID 565662
Ethyl 1H-pyrazole-3-carboxylate
CID 7147518
methyl 1-methyl-1H-pyrazole-5-carboxylate
CID 7017174
methyl 1-methyl-1H-pyrazole-3-carboxylate
CID 7017175
1H-Pyrazole-3-carboxylic acid, butyl ester
CID 183571
t-Butyl 1H-pyrazole-3-carboxylate
CID 15749156
Methyl 1,2,3-triazine-4-carboxylate
CID 15152498
Propan-2-yl 1H-pyrazole-5-carboxylate
CID 14149250
Methyl 1-amino-1H-pyrazole-5-carboxylate
CID 15152492
ethyl 4-fluoro-1H-pyrazole-3-carboxylate
CID 15374525
Ethyl 5-(methoxycarbonyl)-1H-pyrazole-1-acetate
CID 19576815
methyl 1H-pyrazole-5-carboxylate hydrochloride
CID 23294643

Frequently Asked Questions

What is the IUPAC name of ethyl 1-fluoropyrazole-3-carboxylate?
The IUPAC name of ethyl 1-fluoropyrazole-3-carboxylate (CID 90960636) is ethyl 1-fluoropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-fluoropyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-fluoropyrazole-3-carboxylate is CCOC(=O)c1ccn(F)n1.
What is the InChIKey of ethyl 1-fluoropyrazole-3-carboxylate?
The InChIKey is VROAHDBYWQRFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN2O2/c1-2-11-6(10)5-3-4-9(7)8-5/h3-4H,2H2,1H3.
What are the key properties of ethyl 1-fluoropyrazole-3-carboxylate?
ethyl 1-fluoropyrazole-3-carboxylate has a molecular weight of 158.13 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-fluoropyrazole-3-carboxylate is sourced from PubChem (CID 90960636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).