2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

C12H16N2O4 — CID 82591347

IUPAC2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCOC(=O)Cn1ncc2c1CCCC2CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-18-12(17)7-14-10-4-2-3-8(5-11(15)16)9(10)6-13-14/h6,8H,2-5,7H2,1H3,(H,15,16)
InChIKeyUODIITNCYRBFPV-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.95
Rot. Bonds4

About 2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid

2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (PubChem CID 82591347) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
PubChem CID82591347
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
SMILESCOC(=O)Cn1ncc2c1CCCC2CC(=O)O
InChIInChI=1S/C12H16N2O4/c1-18-12(17)7-14-10-4-2-3-8(5-11(15)16)9(10)6-13-14/h6,8H,2-5,7H2,1H3,(H,15,16)
InChIKeyUODIITNCYRBFPV-UHFFFAOYSA-N
XLogP0.95
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591369
ethyl 2-[(4R)-4-(methylamino)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 70924413
3-(1-ethyl-4,5,6,7-tetrahydroindazol-4-yl)propanoic acid
CID 70881179
2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591626
2-(1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 82591527
ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152921
2-[(4R)-4-[(3,5-ditert-butylphenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612261
2-[(4R)-4-amino-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
CID 174616856
ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol
CID 159074400
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611647
1-(3-methoxy-3-oxopropyl)-4-(4-phenyl-N-sulfinoanilino)-4,5,6,7-tetrahydroindazole
CID 66782900

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid (CID 82591347) is 2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is COC(=O)Cn1ncc2c1CCCC2CC(=O)O.
What is the InChIKey of 2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
The InChIKey is UODIITNCYRBFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-12(17)7-14-10-4-2-3-8(5-11(15)16)9(10)6-13-14/h6,8H,2-5,7H2,1H3,(H,15,16).
What are the key properties of 2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid?
2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid is sourced from PubChem (CID 82591347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).