2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile

C16H19N3O — CID 141027563

IUPAC2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile
SMILESCc1ccnn1-c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C16H19N3O/c1-12-7-8-18-19(12)14-5-6-15(13(9-14)10-17)20-11-16(2,3)4/h5-9H,11H2,1-4H3
InChIKeyFHZZECHPJIGADJ-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.48
Rot. Bonds3

About 2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile

2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile (PubChem CID 141027563) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile
PubChem CID141027563
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile
SMILESCc1ccnn1-c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C16H19N3O/c1-12-7-8-18-19(12)14-5-6-15(13(9-14)10-17)20-11-16(2,3)4/h5-9H,11H2,1-4H3
InChIKeyFHZZECHPJIGADJ-UHFFFAOYSA-N
XLogP3.48
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-methylpyrazol-1-yl)phenyl]acetonitrile
CID 117287094
(2-cyanophenyl)methyl 4-(5-methylpyrazol-1-yl)benzoate
CID 8641051
2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
CID 21018334
4-[3-cyano-4-(2,2-dimethylpropoxy)anilino]butanoic acid
CID 22228170
2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile
CID 79679477
2-methoxy-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 177165330
2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzonitrile
CID 85196378
5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile
CID 174917443
2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67115632
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 47052792
2-chloro-4-(5-methylpyrazol-1-yl)benzoyl chloride
CID 59756402
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961636

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile?
The IUPAC name of 2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile (CID 141027563) is 2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile is Cc1ccnn1-c1ccc(OCC(C)(C)C)c(C#N)c1.
What is the InChIKey of 2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile?
The InChIKey is FHZZECHPJIGADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-12-7-8-18-19(12)14-5-6-15(13(9-14)10-17)20-11-16(2,3)4/h5-9H,11H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile?
2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile has a molecular weight of 269.35 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropoxy)-5-(5-methylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 141027563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).