[2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate

C16H10F2N2O3 — CID 2457604

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)c1cc(F)ccc1F
InChIInChI=1S/C16H10F2N2O3/c17-9-5-6-12(18)11(7-9)14(21)8-23-16(22)15-10-3-1-2-4-13(10)19-20-15/h1-7H,8H2,(H,19,20)
InChIKeyOIBSHFJNIHXKSU-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.88
Rot. Bonds4

About [2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2457604) has the molecular formula C16H10F2N2O3 and a molecular weight of 316.26 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2457604
Molecular FormulaC16H10F2N2O3
Molecular Weight316.26 g/mol
Exact Mass316.07
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)c1cc(F)ccc1F
InChIInChI=1S/C16H10F2N2O3/c17-9-5-6-12(18)11(7-9)14(21)8-23-16(22)15-10-3-1-2-4-13(10)19-20-15/h1-7H,8H2,(H,19,20)
InChIKeyOIBSHFJNIHXKSU-UHFFFAOYSA-N
XLogP2.88
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2457604) is [2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)c1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is OIBSHFJNIHXKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O3/c17-9-5-6-12(18)11(7-9)14(21)8-23-16(22)15-10-3-1-2-4-13(10)19-20-15/h1-7H,8H2,(H,19,20).
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 316.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2457604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).