2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile

C14H17N5 — CID 66019927

IUPAC2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile
SMILESCC(C)c1nn(C)c(Nc2ccccc2C#N)c1N
InChIInChI=1S/C14H17N5/c1-9(2)13-12(16)14(19(3)18-13)17-11-7-5-4-6-10(11)8-15/h4-7,9,17H,16H2,1-3H3
InChIKeyACHBKJJXQVROLI-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.74
Rot. Bonds3

About 2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile

2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile (PubChem CID 66019927) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile
PubChem CID66019927
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile
SMILESCC(C)c1nn(C)c(Nc2ccccc2C#N)c1N
InChIInChI=1S/C14H17N5/c1-9(2)13-12(16)14(19(3)18-13)17-11-7-5-4-6-10(11)8-15/h4-7,9,17H,16H2,1-3H3
InChIKeyACHBKJJXQVROLI-UHFFFAOYSA-N
XLogP2.74
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile?
The IUPAC name of 2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile (CID 66019927) is 2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile?
The canonical SMILES for 2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile is CC(C)c1nn(C)c(Nc2ccccc2C#N)c1N.
What is the InChIKey of 2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile?
The InChIKey is ACHBKJJXQVROLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-9(2)13-12(16)14(19(3)18-13)17-11-7-5-4-6-10(11)8-15/h4-7,9,17H,16H2,1-3H3.
What are the key properties of 2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile?
2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1-methyl-3-propan-2-ylpyrazol-5-yl)amino]benzonitrile is sourced from PubChem (CID 66019927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).