3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile

C14H16N4 — CID 43435005

IUPAC3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(Cn1cccn1)NCc1cccc(C#N)c1
InChIInChI=1S/C14H16N4/c1-12(11-18-7-3-6-17-18)16-10-14-5-2-4-13(8-14)9-15/h2-8,12,16H,10-11H2,1H3
InChIKeyJXXLGBBGPICQPL-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.93
Rot. Bonds5

About 3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile

3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile (PubChem CID 43435005) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
PubChem CID43435005
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(Cn1cccn1)NCc1cccc(C#N)c1
InChIInChI=1S/C14H16N4/c1-12(11-18-7-3-6-17-18)16-10-14-5-2-4-13(8-14)9-15/h2-8,12,16H,10-11H2,1H3
InChIKeyJXXLGBBGPICQPL-UHFFFAOYSA-N
XLogP1.93
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 106787223
3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile
CID 94152394
3-[(hexan-2-ylamino)methyl]benzonitrile
CID 60918563
N-[(4-fluorophenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 43435020
N-[[4-(2-methylpropyl)phenyl]methyl]-1-pyrazol-1-ylpropan-2-amine
CID 78960327
3-[(octan-2-ylamino)methyl]benzonitrile
CID 43230027
1-pyrazol-1-yl-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63051559
N-[(1-methylpyrrol-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 66398766
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 62095637
1-pyrazol-1-yl-N-[(2,4,6-trimethylphenyl)methyl]propan-2-amine
CID 43749249
3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 60942834
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098

Frequently Asked Questions

What is the IUPAC name of 3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile (CID 43435005) is 3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile is CC(Cn1cccn1)NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
The InChIKey is JXXLGBBGPICQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-12(11-18-7-3-6-17-18)16-10-14-5-2-4-13(8-14)9-15/h2-8,12,16H,10-11H2,1H3.
What are the key properties of 3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile?
3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 43435005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).