3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile

C16H19N5 — CID 82592450

IUPAC3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile
SMILESN#CCCn1nc(-c2cccc(N)c2)c2c1CCCC2N
InChIInChI=1S/C16H19N5/c17-8-3-9-21-14-7-2-6-13(19)15(14)16(20-21)11-4-1-5-12(18)10-11/h1,4-5,10,13H,2-3,6-7,9,18-19H2
InChIKeyOMWRBLFJKDIBOZ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.38
Rot. Bonds3

About 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile

3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile (PubChem CID 82592450) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile
PubChem CID82592450
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile
SMILESN#CCCn1nc(-c2cccc(N)c2)c2c1CCCC2N
InChIInChI=1S/C16H19N5/c17-8-3-9-21-14-7-2-6-13(19)15(14)16(20-21)11-4-1-5-12(18)10-11/h1,4-5,10,13H,2-3,6-7,9,18-19H2
InChIKeyOMWRBLFJKDIBOZ-UHFFFAOYSA-N
XLogP2.38
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile (CID 82592450) is 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile is N#CCCn1nc(-c2cccc(N)c2)c2c1CCCC2N.
What is the InChIKey of 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile?
The InChIKey is OMWRBLFJKDIBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c17-8-3-9-21-14-7-2-6-13(19)15(14)16(20-21)11-4-1-5-12(18)10-11/h1,4-5,10,13H,2-3,6-7,9,18-19H2.
What are the key properties of 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile?
3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile has a molecular weight of 281.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(3-aminophenyl)-4,5,6,7-tetrahydroindazol-1-yl]propanenitrile is sourced from PubChem (CID 82592450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).