2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile

C15H18N4 — CID 115574138

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile
SMILESCc1cc(C)n(CCCNc2ccccc2C#N)n1
InChIInChI=1S/C15H18N4/c1-12-10-13(2)19(18-12)9-5-8-17-15-7-4-3-6-14(15)11-16/h3-4,6-7,10,17H,5,8-9H2,1-2H3
InChIKeyDWMWLJKDRKKZPS-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.87
Rot. Bonds5

About 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile

2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile (PubChem CID 115574138) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile
PubChem CID115574138
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile
SMILESCc1cc(C)n(CCCNc2ccccc2C#N)n1
InChIInChI=1S/C15H18N4/c1-12-10-13(2)19(18-12)9-5-8-17-15-7-4-3-6-14(15)11-16/h3-4,6-7,10,17H,5,8-9H2,1-2H3
InChIKeyDWMWLJKDRKKZPS-UHFFFAOYSA-N
XLogP2.87
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.87
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

3,5-Dimethyl-1-(phenylmethyl)-1H-pyrazol-4-amine
CID 206697
(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanamine
CID 818484
MK-1925
CID 44178080
2-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile
CID 2804987
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
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methylpyrazol-3-yl)aniline
CID 9837963
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-ethylpyrazol-3-yl)aniline
CID 9838294
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
5-Amino-1-benzyl-3-methyl-1H-pyrazole-4-carbonitrile
CID 683821
3,5-dimethyl-1-(2-phenylethyl)-1H-pyrazole
CID 573288

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile (CID 115574138) is 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile is Cc1cc(C)n(CCCNc2ccccc2C#N)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile?
The InChIKey is DWMWLJKDRKKZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-12-10-13(2)19(18-12)9-5-8-17-15-7-4-3-6-14(15)11-16/h3-4,6-7,10,17H,5,8-9H2,1-2H3.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile?
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile has a molecular weight of 254.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile is sourced from PubChem (CID 115574138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).