2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid

C12H14F2N2O4 — CID 146597722

IUPAC2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid
SMILESCCOC(=O)c1nn(CC(=O)O)c2c1CC(F)(F)CC2
InChIInChI=1S/C12H14F2N2O4/c1-2-20-11(19)10-7-5-12(13,14)4-3-8(7)16(15-10)6-9(17)18/h2-6H2,1H3,(H,17,18)
InChIKeyUUTXMSGXCQTKAY-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.27
Rot. Bonds4

About 2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid

2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid (PubChem CID 146597722) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid
PubChem CID146597722
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid
SMILESCCOC(=O)c1nn(CC(=O)O)c2c1CC(F)(F)CC2
InChIInChI=1S/C12H14F2N2O4/c1-2-20-11(19)10-7-5-12(13,14)4-3-8(7)16(15-10)6-9(17)18/h2-6H2,1H3,(H,17,18)
InChIKeyUUTXMSGXCQTKAY-UHFFFAOYSA-N
XLogP1.27
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid (CID 146597722) is 2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid is CCOC(=O)c1nn(CC(=O)O)c2c1CC(F)(F)CC2.
What is the InChIKey of 2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid?
The InChIKey is UUTXMSGXCQTKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-2-20-11(19)10-7-5-12(13,14)4-3-8(7)16(15-10)6-9(17)18/h2-6H2,1H3,(H,17,18).
What are the key properties of 2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid?
2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid has a molecular weight of 288.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid is sourced from PubChem (CID 146597722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).