2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile

C16H18N4 — CID 82592133

IUPAC2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile
SMILESN#CCn1nc(Cc2ccccc2)c2c1CCCC2N
InChIInChI=1S/C16H18N4/c17-9-10-20-15-8-4-7-13(18)16(15)14(19-20)11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11,18H2
InChIKeyGMCDAIHNUSLVLR-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.33
Rot. Bonds3

About 2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile

2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile (PubChem CID 82592133) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile
PubChem CID82592133
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile
SMILESN#CCn1nc(Cc2ccccc2)c2c1CCCC2N
InChIInChI=1S/C16H18N4/c17-9-10-20-15-8-4-7-13(18)16(15)14(19-20)11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11,18H2
InChIKeyGMCDAIHNUSLVLR-UHFFFAOYSA-N
XLogP2.33
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile?
The IUPAC name of 2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile (CID 82592133) is 2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile?
The canonical SMILES for 2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile is N#CCn1nc(Cc2ccccc2)c2c1CCCC2N.
What is the InChIKey of 2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile?
The InChIKey is GMCDAIHNUSLVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c17-9-10-20-15-8-4-7-13(18)16(15)14(19-20)11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11,18H2.
What are the key properties of 2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile?
2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile has a molecular weight of 266.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-benzyl-4,5,6,7-tetrahydroindazol-1-yl)acetonitrile is sourced from PubChem (CID 82592133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).