[(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate

C14H16N4O2 — CID 148890067

IUPAC[(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate
SMILESNc1n[nH]c2c1CC(NOC(=O)c1ccccc1)CC2
InChIInChI=1S/C14H16N4O2/c15-13-11-8-10(6-7-12(11)16-17-13)18-20-14(19)9-4-2-1-3-5-9/h1-5,10,18H,6-8H2,(H3,15,16,17)
InChIKeyPESXYQGQUWOJIO-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.21
Rot. Bonds3

About [(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate

[(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate (PubChem CID 148890067) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is [(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate.

Molecular Properties

Compound Name[(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate
PubChem CID148890067
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name[(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate
SMILESNc1n[nH]c2c1CC(NOC(=O)c1ccccc1)CC2
InChIInChI=1S/C14H16N4O2/c15-13-11-8-10(6-7-12(11)16-17-13)18-20-14(19)9-4-2-1-3-5-9/h1-5,10,18H,6-8H2,(H3,15,16,17)
InChIKeyPESXYQGQUWOJIO-UHFFFAOYSA-N
XLogP1.21
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-amino-1H-pyrazol-5-yl)-4-methylpiperidin-1-yl] benzoate
CID 123617274
[2-(3-amino-1H-pyrazol-5-yl)-3-methylpiperidin-1-yl] benzoate
CID 147480135
(5-Amino-3-tert-butylpyrazol-1-yl) benzoate
CID 174482075

Frequently Asked Questions

What is the IUPAC name of [(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate?
The IUPAC name of [(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate (CID 148890067) is [(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate.
What is the SMILES notation for [(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate?
The canonical SMILES for [(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate is Nc1n[nH]c2c1CC(NOC(=O)c1ccccc1)CC2.
What is the InChIKey of [(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate?
The InChIKey is PESXYQGQUWOJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-13-11-8-10(6-7-12(11)16-17-13)18-20-14(19)9-4-2-1-3-5-9/h1-5,10,18H,6-8H2,(H3,15,16,17).
What are the key properties of [(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate?
[(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate has a molecular weight of 272.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino] benzoate is sourced from PubChem (CID 148890067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).