[2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

C16H12FN3O3 — CID 2346491

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1F
InChIInChI=1S/C16H12FN3O3/c17-11-6-2-4-8-13(11)18-14(21)9-23-16(22)15-10-5-1-3-7-12(10)19-20-15/h1-8H,9H2,(H,18,21)(H,19,20)
InChIKeyXZQJACFRRSEBPK-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.50
Rot. Bonds4

About [2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2346491) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2346491
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1F
InChIInChI=1S/C16H12FN3O3/c17-11-6-2-4-8-13(11)18-14(21)9-23-16(22)15-10-5-1-3-7-12(10)19-20-15/h1-8H,9H2,(H,18,21)(H,19,20)
InChIKeyXZQJACFRRSEBPK-UHFFFAOYSA-N
XLogP2.50
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2346491) is [2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is XZQJACFRRSEBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c17-11-6-2-4-8-13(11)18-14(21)9-23-16(22)15-10-5-1-3-7-12(10)19-20-15/h1-8H,9H2,(H,18,21)(H,19,20).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 313.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2346491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).