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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Related Compounds

N-(1-benzofuran-3-ylmethyl)-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 80700989
2-[(2,6-dimethylanilino)methyl]benzonitrile
CID 60688762
5-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]thiophene-3-carbonitrile
CID 79553159
N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 54866495
3,5-dimethyl-1-propan-2-yl-N-(pyrimidin-5-ylmethyl)pyrazol-4-amine
CID 62760482
2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile
CID 102609962
N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 66472413
2-[(2,3-dimethylanilino)methyl]benzonitrile
CID 28585691
2-(2-aminophenyl)-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetamide
CID 61101804
2-[(2-fluoro-4-methylanilino)methyl]benzonitrile
CID 28879330
2-[(4-hydroxy-3-methylanilino)methyl]benzonitrile
CID 114017959
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386

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).