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

C16H20N4 — CID 103851532

IUPAC2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
SMILESCc1nn(C(C)C)c(C)c1NCc1ccccc1C#N
InChIInChI=1S/C16H20N4/c1-11(2)20-13(4)16(12(3)19-20)18-10-15-8-6-5-7-14(15)9-17/h5-8,11,18H,10H2,1-4H3
InChIKeyNYAXVFVZTCGLTB-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.56
Rot. Bonds4

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

2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile (PubChem CID 103851532) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
PubChem CID103851532
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile
SMILESCc1nn(C(C)C)c(C)c1NCc1ccccc1C#N
InChIInChI=1S/C16H20N4/c1-11(2)20-13(4)16(12(3)19-20)18-10-15-8-6-5-7-14(15)9-17/h5-8,11,18H,10H2,1-4H3
InChIKeyNYAXVFVZTCGLTB-UHFFFAOYSA-N
XLogP3.56
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile (CID 103851532) is 2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile is Cc1nn(C(C)C)c(C)c1NCc1ccccc1C#N.
What is the InChIKey of 2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile?
The InChIKey is NYAXVFVZTCGLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-11(2)20-13(4)16(12(3)19-20)18-10-15-8-6-5-7-14(15)9-17/h5-8,11,18H,10H2,1-4H3.
What are the key properties of 2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile?
2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 103851532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).