1H-indazol-7-ylmethyl 2-methylbutanoate

C13H16N2O2 — CID 56807063

IUPAC1H-indazol-7-ylmethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCc1cccc2cn[nH]c12
InChIInChI=1S/C13H16N2O2/c1-3-9(2)13(16)17-8-11-6-4-5-10-7-14-15-12(10)11/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyPENYXJUKHXHMQM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.65
Rot. Bonds4

About 1H-indazol-7-ylmethyl 2-methylbutanoate

1H-indazol-7-ylmethyl 2-methylbutanoate (PubChem CID 56807063) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1H-indazol-7-ylmethyl 2-methylbutanoate.

Molecular Properties

Compound Name1H-indazol-7-ylmethyl 2-methylbutanoate
PubChem CID56807063
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1H-indazol-7-ylmethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCc1cccc2cn[nH]c12
InChIInChI=1S/C13H16N2O2/c1-3-9(2)13(16)17-8-11-6-4-5-10-7-14-15-12(10)11/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyPENYXJUKHXHMQM-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-indazol-7-ylmethyl 2-methylbutanoate?
The IUPAC name of 1H-indazol-7-ylmethyl 2-methylbutanoate (CID 56807063) is 1H-indazol-7-ylmethyl 2-methylbutanoate.
What is the SMILES notation for 1H-indazol-7-ylmethyl 2-methylbutanoate?
The canonical SMILES for 1H-indazol-7-ylmethyl 2-methylbutanoate is CCC(C)C(=O)OCc1cccc2cn[nH]c12.
What is the InChIKey of 1H-indazol-7-ylmethyl 2-methylbutanoate?
The InChIKey is PENYXJUKHXHMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-9(2)13(16)17-8-11-6-4-5-10-7-14-15-12(10)11/h4-7,9H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 1H-indazol-7-ylmethyl 2-methylbutanoate?
1H-indazol-7-ylmethyl 2-methylbutanoate has a molecular weight of 232.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazol-7-ylmethyl 2-methylbutanoate is sourced from PubChem (CID 56807063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).