3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile

C17H16N4 — CID 62140398

IUPAC3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile
SMILESCNC(C#N)(Cn1ncc2ccccc21)c1ccccc1
InChIInChI=1S/C17H16N4/c1-19-17(12-18,15-8-3-2-4-9-15)13-21-16-10-6-5-7-14(16)11-20-21/h2-11,19H,13H2,1H3
InChIKeyFQEOMBIEIRHTTQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.67
Rot. Bonds4

About 3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile

3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile (PubChem CID 62140398) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile
PubChem CID62140398
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile
SMILESCNC(C#N)(Cn1ncc2ccccc21)c1ccccc1
InChIInChI=1S/C17H16N4/c1-19-17(12-18,15-8-3-2-4-9-15)13-21-16-10-6-5-7-14(16)11-20-21/h2-11,19H,13H2,1H3
InChIKeyFQEOMBIEIRHTTQ-UHFFFAOYSA-N
XLogP2.67
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile?
The IUPAC name of 3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile (CID 62140398) is 3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile?
The canonical SMILES for 3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile is CNC(C#N)(Cn1ncc2ccccc21)c1ccccc1.
What is the InChIKey of 3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile?
The InChIKey is FQEOMBIEIRHTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-19-17(12-18,15-8-3-2-4-9-15)13-21-16-10-6-5-7-14(16)11-20-21/h2-11,19H,13H2,1H3.
What are the key properties of 3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile?
3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile has a molecular weight of 276.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile is sourced from PubChem (CID 62140398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).