3-methylbutyl 1H-indazole-3-carboxylate

C13H16N2O2 — CID 46638341

IUPAC3-methylbutyl 1H-indazole-3-carboxylate
SMILESCC(C)CCOC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C13H16N2O2/c1-9(2)7-8-17-13(16)12-10-5-3-4-6-11(10)14-15-12/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeySDJDCTMBYYEIJK-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.77
Rot. Bonds4

About 3-methylbutyl 1H-indazole-3-carboxylate

3-methylbutyl 1H-indazole-3-carboxylate (PubChem CID 46638341) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-methylbutyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 1H-indazole-3-carboxylate
PubChem CID46638341
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-methylbutyl 1H-indazole-3-carboxylate
SMILESCC(C)CCOC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C13H16N2O2/c1-9(2)7-8-17-13(16)12-10-5-3-4-6-11(10)14-15-12/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeySDJDCTMBYYEIJK-UHFFFAOYSA-N
XLogP2.77
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534586
[2-(diethylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534560
[2-(tert-butylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534563
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956451
[2-oxo-2-(2-phenylpropylamino)ethyl] 1H-indazole-3-carboxylate
CID 16525548
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956407
N-(2-methylpropyl)-1H-indazole-3-carboxamide
CID 42477800
[2-(carbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626910
[2-(dipropylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288074
(1-oxo-1-phenylpropan-2-yl) 1H-indazole-3-carboxylate
CID 16578204
(4-chlorophenyl)methyl 1H-indazole-3-carboxylate
CID 2534607
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2636813

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 1H-indazole-3-carboxylate?
The IUPAC name of 3-methylbutyl 1H-indazole-3-carboxylate (CID 46638341) is 3-methylbutyl 1H-indazole-3-carboxylate.
What is the SMILES notation for 3-methylbutyl 1H-indazole-3-carboxylate?
The canonical SMILES for 3-methylbutyl 1H-indazole-3-carboxylate is CC(C)CCOC(=O)c1n[nH]c2ccccc12.
What is the InChIKey of 3-methylbutyl 1H-indazole-3-carboxylate?
The InChIKey is SDJDCTMBYYEIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(2)7-8-17-13(16)12-10-5-3-4-6-11(10)14-15-12/h3-6,9H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-methylbutyl 1H-indazole-3-carboxylate?
3-methylbutyl 1H-indazole-3-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 1H-indazole-3-carboxylate is sourced from PubChem (CID 46638341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).