1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid

C16H21N3O2 — CID 107912892

IUPAC1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid
SMILESCN1CCCCC1CCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C16H21N3O2/c1-18-10-5-4-6-12(18)9-11-19-14-8-3-2-7-13(14)15(17-19)16(20)21/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,20,21)
InChIKeyYTBAYRCDAVHYGS-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.61
Rot. Bonds4

About 1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid

1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid (PubChem CID 107912892) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid
PubChem CID107912892
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid
SMILESCN1CCCCC1CCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C16H21N3O2/c1-18-10-5-4-6-12(18)9-11-19-14-8-3-2-7-13(14)15(17-19)16(20)21/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,20,21)
InChIKeyYTBAYRCDAVHYGS-UHFFFAOYSA-N
XLogP2.61
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid?
The IUPAC name of 1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid (CID 107912892) is 1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid is CN1CCCCC1CCn1nc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid?
The InChIKey is YTBAYRCDAVHYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-18-10-5-4-6-12(18)9-11-19-14-8-3-2-7-13(14)15(17-19)16(20)21/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,20,21).
What are the key properties of 1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid?
1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpiperidin-2-yl)ethyl]indazole-3-carboxylic acid is sourced from PubChem (CID 107912892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).