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

C14H18N4S — CID 115673613

IUPAC5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile
SMILESCc1cc(C)n(CCCNCc2cc(C#N)cs2)n1
InChIInChI=1S/C14H18N4S/c1-11-6-12(2)18(17-11)5-3-4-16-9-14-7-13(8-15)10-19-14/h6-7,10,16H,3-5,9H2,1-2H3
InChIKeyXLGNDJHWFMMMOF-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.61
Rot. Bonds6

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

5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile (PubChem CID 115673613) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile
PubChem CID115673613
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile
SMILESCc1cc(C)n(CCCNCc2cc(C#N)cs2)n1
InChIInChI=1S/C14H18N4S/c1-11-6-12(2)18(17-11)5-3-4-16-9-14-7-13(8-15)10-19-14/h6-7,10,16H,3-5,9H2,1-2H3
InChIKeyXLGNDJHWFMMMOF-UHFFFAOYSA-N
XLogP2.61
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]propanenitrile
CID 115571469
3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 78809935
3-(3,5-dimethylpyrazol-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 115582616
5-[(hexylamino)methyl]thiophene-3-carbonitrile
CID 79545786
5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile
CID 79538680
5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553072
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632
4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid
CID 79614369
3-(3,5-dimethylpyrazol-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]propan-1-amine
CID 115609211
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]octan-1-amine
CID 115573303
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-methylpropan-1-ol
CID 114536486
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pent-3-yn-1-amine
CID 114536533

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile (CID 115673613) is 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile is Cc1cc(C)n(CCCNCc2cc(C#N)cs2)n1.
What is the InChIKey of 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is XLGNDJHWFMMMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-11-6-12(2)18(17-11)5-3-4-16-9-14-7-13(8-15)10-19-14/h6-7,10,16H,3-5,9H2,1-2H3.
What are the key properties of 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile?
5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 274.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 115673613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).