ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate

C13H15FN4O2 — CID 70039872

IUPACethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(F)cc2N)n[nH]c1C
InChIInChI=1S/C13H15FN4O2/c1-3-20-13(19)11-7(2)17-18-12(11)16-10-5-4-8(14)6-9(10)15/h4-6H,3,15H2,1-2H3,(H2,16,17,18)
InChIKeyHZVIKAUYLCHALJ-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.36
Rot. Bonds4

About ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate

ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 70039872) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID70039872
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Nameethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(F)cc2N)n[nH]c1C
InChIInChI=1S/C13H15FN4O2/c1-3-20-13(19)11-7(2)17-18-12(11)16-10-5-4-8(14)6-9(10)15/h4-6H,3,15H2,1-2H3,(H2,16,17,18)
InChIKeyHZVIKAUYLCHALJ-UHFFFAOYSA-N
XLogP2.36
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate (CID 70039872) is ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(Nc2ccc(F)cc2N)n[nH]c1C.
What is the InChIKey of ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is HZVIKAUYLCHALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-3-20-13(19)11-7(2)17-18-12(11)16-10-5-4-8(14)6-9(10)15/h4-6H,3,15H2,1-2H3,(H2,16,17,18).
What are the key properties of ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 278.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-4-fluoroanilino)-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 70039872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).