4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile

C18H22N4 — CID 75484159

IUPAC4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile
SMILESCC(C)n1cc2c(n1)C(NCc1ccc(C#N)cc1)CCC2
InChIInChI=1S/C18H22N4/c1-13(2)22-12-16-4-3-5-17(18(16)21-22)20-11-15-8-6-14(10-19)7-9-15/h6-9,12-13,17,20H,3-5,11H2,1-2H3
InChIKeyQIJXZNICISEHCQ-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.50
Rot. Bonds4

About 4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile

4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile (PubChem CID 75484159) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile
PubChem CID75484159
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile
SMILESCC(C)n1cc2c(n1)C(NCc1ccc(C#N)cc1)CCC2
InChIInChI=1S/C18H22N4/c1-13(2)22-12-16-4-3-5-17(18(16)21-22)20-11-15-8-6-14(10-19)7-9-15/h6-9,12-13,17,20H,3-5,11H2,1-2H3
InChIKeyQIJXZNICISEHCQ-UHFFFAOYSA-N
XLogP3.50
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile (CID 75484159) is 4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile is CC(C)n1cc2c(n1)C(NCc1ccc(C#N)cc1)CCC2.
What is the InChIKey of 4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile?
The InChIKey is QIJXZNICISEHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-13(2)22-12-16-4-3-5-17(18(16)21-22)20-11-15-8-6-14(10-19)7-9-15/h6-9,12-13,17,20H,3-5,11H2,1-2H3.
What are the key properties of 4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile?
4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile has a molecular weight of 294.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 75484159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).