1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate

C9H11N2O2- — CID 131737191

IUPAC1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate
SMILESCn1ncc2c1CCCC2C(=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-11-8-4-2-3-6(9(12)13)7(8)5-10-11/h5-6H,2-4H2,1H3,(H,12,13)/p-1
InChIKeyOCAXSYCKYKWEFD-UHFFFAOYSA-M
MW179.20 g/mol
LogP-0.41
Rot. Bonds1

About 1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate

1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate (PubChem CID 131737191) has the molecular formula C9H11N2O2- and a molecular weight of 179.20 g/mol. Its IUPAC name is 1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate.

Molecular Properties

Compound Name1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate
PubChem CID131737191
Molecular FormulaC9H11N2O2-
Molecular Weight179.20 g/mol
Exact Mass179.08
IUPAC Name1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate
SMILESCn1ncc2c1CCCC2C(=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-11-8-4-2-3-6(9(12)13)7(8)5-10-11/h5-6H,2-4H2,1H3,(H,12,13)/p-1
InChIKeyOCAXSYCKYKWEFD-UHFFFAOYSA-M
XLogP-0.41
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 77230337
1-methyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 82409133
1-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 83414588
2-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carboxylic acid
CID 83906436
methyl 4,5,6,7-tetrahydro-1H-indazole-4-carboxylate
CID 71756054
3-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-6-yl)propanoic acid
CID 82395372
1-methyl-4,5,6,7-tetrahydro-1H-indazole-7-carboxylicacid
CID 83414589
2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-yl}acetic acid
CID 83875355
2-methyl-4,5,6,7-tetrahydro-2H-indazole-7-carboxylic acid
CID 83875405
1-ethyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 84720322
methyl 2-methyl-4,5,6,7-tetrahydro-2H-indazole-7-carboxylate
CID 167723772
Methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate
CID 163433069

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate?
The IUPAC name of 1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate (CID 131737191) is 1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate.
What is the SMILES notation for 1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate?
The canonical SMILES for 1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate is Cn1ncc2c1CCCC2C(=O)[O-].
What is the InChIKey of 1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate?
The InChIKey is OCAXSYCKYKWEFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N2O2/c1-11-8-4-2-3-6(9(12)13)7(8)5-10-11/h5-6H,2-4H2,1H3,(H,12,13)/p-1.
What are the key properties of 1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate?
1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate has a molecular weight of 179.20 g/mol, XLogP of -0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5,6,7-tetrahydroindazole-4-carboxylate is sourced from PubChem (CID 131737191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).