3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile

C18H28BN3O — CID 147178193

IUPAC3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile
SMILESCC1(C)CB(c2cnn(C(CC#N)C3CCCC3)c2)OC1(C)C
InChIInChI=1S/C18H28BN3O/c1-17(2)13-19(23-18(17,3)4)15-11-21-22(12-15)16(9-10-20)14-7-5-6-8-14/h11-12,14,16H,5-9,13H2,1-4H3
InChIKeyBZBBCQKHJKMKMC-UHFFFAOYSA-N
MW313.25 g/mol
LogP3.56
Rot. Bonds4

About 3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile

3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile (PubChem CID 147178193) has the molecular formula C18H28BN3O and a molecular weight of 313.25 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile
PubChem CID147178193
Molecular FormulaC18H28BN3O
Molecular Weight313.25 g/mol
Exact Mass313.23
IUPAC Name3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile
SMILESCC1(C)CB(c2cnn(C(CC#N)C3CCCC3)c2)OC1(C)C
InChIInChI=1S/C18H28BN3O/c1-17(2)13-19(23-18(17,3)4)15-11-21-22(12-15)16(9-10-20)14-7-5-6-8-14/h11-12,14,16H,5-9,13H2,1-4H3
InChIKeyBZBBCQKHJKMKMC-UHFFFAOYSA-N
XLogP3.56
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-3-(4-methylpyrazol-1-yl)propanenitrile
CID 67966087
4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;(3R)-3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile;methane
CID 157449127
(3R)-3-cyclopentyl-3-[4-(7,7-dimethylpyrrolo[2,3-d]pyrimidin-7-ium-4-yl)pyrazol-1-yl]propanenitrile
CID 163767028
ethane;5-(4,4,5,5-tetramethyloxaborolan-2-yl)pyridine-3-carbonitrile
CID 176574372
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-6-(methylamino)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 70649553
2-[cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]amino]acetonitrile
CID 153263750
N-[6-amino-4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-3-yl]formamide
CID 89449549
4-[1-[(1R)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 51034833
3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014596
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138597587
3-cyclopentyl-3-[4-[5-methyl-2-[4-(methylsulfanylamino)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 143806580
4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;(3S)-3-cyclopentyl-3-[4-[7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 161128417

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile (CID 147178193) is 3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile is CC1(C)CB(c2cnn(C(CC#N)C3CCCC3)c2)OC1(C)C.
What is the InChIKey of 3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is BZBBCQKHJKMKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BN3O/c1-17(2)13-19(23-18(17,3)4)15-11-21-22(12-15)16(9-10-20)14-7-5-6-8-14/h11-12,14,16H,5-9,13H2,1-4H3.
What are the key properties of 3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile?
3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 313.25 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[4-(4,4,5,5-tetramethyloxaborolan-2-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 147178193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).