2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile

C16H18N4 — CID 82592040

IUPAC2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESCn1nc(-c2ccc(N)cc2)c2c1CCCC2CC#N
InChIInChI=1S/C16H18N4/c1-20-14-4-2-3-11(9-10-17)15(14)16(19-20)12-5-7-13(18)8-6-12/h5-8,11H,2-4,9,18H2,1H3
InChIKeyIGIYXMLIDQLGHX-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.00
Rot. Bonds2

About 2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile

2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (PubChem CID 82592040) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
PubChem CID82592040
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
SMILESCn1nc(-c2ccc(N)cc2)c2c1CCCC2CC#N
InChIInChI=1S/C16H18N4/c1-20-14-4-2-3-11(9-10-17)15(14)16(19-20)12-5-7-13(18)8-6-12/h5-8,11H,2-4,9,18H2,1H3
InChIKeyIGIYXMLIDQLGHX-UHFFFAOYSA-N
XLogP3.00
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The IUPAC name of 2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile (CID 82592040) is 2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is Cn1nc(-c2ccc(N)cc2)c2c1CCCC2CC#N.
What is the InChIKey of 2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
The InChIKey is IGIYXMLIDQLGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-20-14-4-2-3-11(9-10-17)15(14)16(19-20)12-5-7-13(18)8-6-12/h5-8,11H,2-4,9,18H2,1H3.
What are the key properties of 2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile?
2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile has a molecular weight of 266.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile is sourced from PubChem (CID 82592040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).