N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine

C15H12FN3O2 — CID 164628833

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine
SMILESFc1ccc2c(NCc3ccc4c(c3)OCO4)n[nH]c2c1
InChIInChI=1S/C15H12FN3O2/c16-10-2-3-11-12(6-10)18-19-15(11)17-7-9-1-4-13-14(5-9)21-8-20-13/h1-6H,7-8H2,(H2,17,18,19)
InChIKeyNTLJMHVHZUHDOI-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.04
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine (PubChem CID 164628833) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine
PubChem CID164628833
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine
SMILESFc1ccc2c(NCc3ccc4c(c3)OCO4)n[nH]c2c1
InChIInChI=1S/C15H12FN3O2/c16-10-2-3-11-12(6-10)18-19-15(11)17-7-9-1-4-13-14(5-9)21-8-20-13/h1-6H,7-8H2,(H2,17,18,19)
InChIKeyNTLJMHVHZUHDOI-UHFFFAOYSA-N
XLogP3.04
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine (CID 164628833) is N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine is Fc1ccc2c(NCc3ccc4c(c3)OCO4)n[nH]c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine?
The InChIKey is NTLJMHVHZUHDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-10-2-3-11-12(6-10)18-19-15(11)17-7-9-1-4-13-14(5-9)21-8-20-13/h1-6H,7-8H2,(H2,17,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine has a molecular weight of 285.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-fluoro-1H-indazol-3-amine is sourced from PubChem (CID 164628833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).