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

C12H14N2O5 — CID 82590583

IUPAC2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid
SMILESCCOC(=O)c1nn(CC(=O)O)c2c1C(=O)CCC2
InChIInChI=1S/C12H14N2O5/c1-2-19-12(18)11-10-7(4-3-5-8(10)15)14(13-11)6-9(16)17/h2-6H2,1H3,(H,16,17)
InChIKeyWJPRSUWZQOGEJG-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.66
Rot. Bonds4

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

2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid (PubChem CID 82590583) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid
PubChem CID82590583
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid
SMILESCCOC(=O)c1nn(CC(=O)O)c2c1C(=O)CCC2
InChIInChI=1S/C12H14N2O5/c1-2-19-12(18)11-10-7(4-3-5-8(10)15)14(13-11)6-9(16)17/h2-6H2,1H3,(H,16,17)
InChIKeyWJPRSUWZQOGEJG-UHFFFAOYSA-N
XLogP0.66
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid
CID 146597722
2-[3-(4-tert-butylphenyl)-4-oxo-6,7-dihydro-5H-indazol-1-yl]acetic acid
CID 110458551
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
2-(3-cyclohexyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetamide
CID 82590569
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl 1-[(5-ethyl-1H-pyrrol-2-yl)methyl]-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate
CID 141253423
2-[(2R,3S,4S)-9-ethoxycarbonyl-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 167307410
2-[(2R,4S)-9-ethoxycarbonyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 146597772
ethyl 4,5-dioxo-1,2,3,6,7,8-hexahydroacridine-9-carboxylate
CID 14910849
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
ethyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 68793305

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid (CID 82590583) is 2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid is CCOC(=O)c1nn(CC(=O)O)c2c1C(=O)CCC2.
What is the InChIKey of 2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid?
The InChIKey is WJPRSUWZQOGEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-19-12(18)11-10-7(4-3-5-8(10)15)14(13-11)6-9(16)17/h2-6H2,1H3,(H,16,17).
What are the key properties of 2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid?
2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid has a molecular weight of 266.25 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid is sourced from PubChem (CID 82590583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).