3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile

C16H20N4 — CID 78825379

IUPAC3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile
SMILESCc1cc(C)n(CCCNCc2cccc(C#N)c2)n1
InChIInChI=1S/C16H20N4/c1-13-9-14(2)20(19-13)8-4-7-18-12-16-6-3-5-15(10-16)11-17/h3,5-6,9-10,18H,4,7-8,12H2,1-2H3
InChIKeyGGXFJGSJMDGAST-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.55
Rot. Bonds6

About 3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile

3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile (PubChem CID 78825379) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile
PubChem CID78825379
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile
SMILESCc1cc(C)n(CCCNCc2cccc(C#N)c2)n1
InChIInChI=1S/C16H20N4/c1-13-9-14(2)20(19-13)8-4-7-18-12-16-6-3-5-15(10-16)11-17/h3,5-6,9-10,18H,4,7-8,12H2,1-2H3
InChIKeyGGXFJGSJMDGAST-UHFFFAOYSA-N
XLogP2.55
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

E-55888
CID 24825775
MK-1925
CID 44178080
1-benzyl-3,5-dimethyl-4-[(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)methyl]-1H-pyrazole
CID 5303281
[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl](methyl)amine
CID 4961800
4-(2-Isopropyl-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulen-3-yl)-benzonitrile
CID 11380477
2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 24873261
3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 24873384
3,5-dimethyl-1-(2-phenylethyl)-1H-pyrazole
CID 573288
4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]aniline
CID 4307928
N-methyl-4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)aniline
CID 162668650
(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)(3,5,5-trimethyl-4,5-dihydro-1H-pyrazol-1-yl)acetonitrile
CID 2989763
1-Benzyl-3,5-dimethyl-1H-pyrazole
CID 603765

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile?
The IUPAC name of 3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile (CID 78825379) is 3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile is Cc1cc(C)n(CCCNCc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile?
The InChIKey is GGXFJGSJMDGAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-13-9-14(2)20(19-13)8-4-7-18-12-16-6-3-5-15(10-16)11-17/h3,5-6,9-10,18H,4,7-8,12H2,1-2H3.
What are the key properties of 3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile?
3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]benzonitrile is sourced from PubChem (CID 78825379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).