ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate

C6H8FN3O2 — CID 154636999

IUPACethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(N)c1F
InChIInChI=1S/C6H8FN3O2/c1-2-12-6(11)4-3(7)5(8)10-9-4/h2H2,1H3,(H3,8,9,10)
InChIKeyWRXZBQIBSZPEOA-UHFFFAOYSA-N
MW173.15 g/mol
LogP0.31
Rot. Bonds2

About ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate

ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate (PubChem CID 154636999) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate
PubChem CID154636999
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Nameethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(N)c1F
InChIInChI=1S/C6H8FN3O2/c1-2-12-6(11)4-3(7)5(8)10-9-4/h2H2,1H3,(H3,8,9,10)
InChIKeyWRXZBQIBSZPEOA-UHFFFAOYSA-N
XLogP0.31
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate (CID 154636999) is ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(N)c1F.
What is the InChIKey of ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate?
The InChIKey is WRXZBQIBSZPEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c1-2-12-6(11)4-3(7)5(8)10-9-4/h2H2,1H3,(H3,8,9,10).
What are the key properties of ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate?
ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate has a molecular weight of 173.15 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-fluoro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 154636999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).