4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid

C6H8FN3O2 — CID 97182097

IUPAC4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid
SMILESNc1cn(CCF)nc1C(=O)O
InChIInChI=1S/C6H8FN3O2/c7-1-2-10-3-4(8)5(9-10)6(11)12/h3H,1-2,8H2,(H,11,12)
InChIKeyFDBIORNCGMHRMS-UHFFFAOYSA-N
MW173.15 g/mol
LogP0.13
Rot. Bonds3

About 4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid

4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid (PubChem CID 97182097) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is 4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid
PubChem CID97182097
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Name4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid
SMILESNc1cn(CCF)nc1C(=O)O
InChIInChI=1S/C6H8FN3O2/c7-1-2-10-3-4(8)5(9-10)6(11)12/h3H,1-2,8H2,(H,11,12)
InChIKeyFDBIORNCGMHRMS-UHFFFAOYSA-N
XLogP0.13
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid (CID 97182097) is 4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid is Nc1cn(CCF)nc1C(=O)O.
What is the InChIKey of 4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid?
The InChIKey is FDBIORNCGMHRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c7-1-2-10-3-4(8)5(9-10)6(11)12/h3H,1-2,8H2,(H,11,12).
What are the key properties of 4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid?
4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid has a molecular weight of 173.15 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-fluoroethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 97182097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).