4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C11H14N2O4 — CID 82591243

IUPAC4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1CCCC2CC(=O)O
InChIInChI=1S/C11H14N2O4/c1-13-7-4-2-3-6(5-8(14)15)9(7)10(12-13)11(16)17/h6H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyYQWOOFWIDJGZAT-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.01
Rot. Bonds3

About 4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 82591243) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID82591243
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1CCCC2CC(=O)O
InChIInChI=1S/C11H14N2O4/c1-13-7-4-2-3-6(5-8(14)15)9(7)10(12-13)11(16)17/h6H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyYQWOOFWIDJGZAT-UHFFFAOYSA-N
XLogP1.01
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
CID 850411
1-Methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 24271319
2-ethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
CID 6498680
1-Methyl-5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 51072211
3-methyl-4H,5H,6H,7H-pyrazolo(1,5-a)pyridine-2-carboxylic acid
CID 84110140
2-tert-butyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
CID 105479371
1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid hydrochloride
CID 121552990
ethyl 4-hydroxy-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 131606701
5-(4,4-difluoropiperidin-1-yl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 56713709
(5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95197439
(5S)-5-[2-(dimethylamino)ethyl-methylamino]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95202728
(5S)-5-[methyl(prop-2-ynyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95208096

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 82591243) is 4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is Cn1nc(C(=O)O)c2c1CCCC2CC(=O)O.
What is the InChIKey of 4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is YQWOOFWIDJGZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-13-7-4-2-3-6(5-8(14)15)9(7)10(12-13)11(16)17/h6H,2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethyl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 82591243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).