2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid

C15H17N3O2 — CID 43254716

IUPAC2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid
SMILESCn1ncc2c1CCCC2Nc1ccccc1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-18-14-8-4-7-13(11(14)9-16-18)17-12-6-3-2-5-10(12)15(19)20/h2-3,5-6,9,13,17H,4,7-8H2,1H3,(H,19,20)
InChIKeyAHCVAYZCLUNDFM-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.61
Rot. Bonds3

About 2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid

2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid (PubChem CID 43254716) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid
PubChem CID43254716
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid
SMILESCn1ncc2c1CCCC2Nc1ccccc1C(=O)O
InChIInChI=1S/C15H17N3O2/c1-18-14-8-4-7-13(11(14)9-16-18)17-12-6-3-2-5-10(12)15(19)20/h2-3,5-6,9,13,17H,4,7-8H2,1H3,(H,19,20)
InChIKeyAHCVAYZCLUNDFM-UHFFFAOYSA-N
XLogP2.61
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid?
The IUPAC name of 2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid (CID 43254716) is 2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid?
The canonical SMILES for 2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid is Cn1ncc2c1CCCC2Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid?
The InChIKey is AHCVAYZCLUNDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-18-14-8-4-7-13(11(14)9-16-18)17-12-6-3-2-5-10(12)15(19)20/h2-3,5-6,9,13,17H,4,7-8H2,1H3,(H,19,20).
What are the key properties of 2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid?
2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid is sourced from PubChem (CID 43254716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).