3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile

C14H15N3 — CID 64535776

IUPAC3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile
SMILESCc1cc(C)n(CC(C#N)c2ccccc2)n1
InChIInChI=1S/C14H15N3/c1-11-8-12(2)17(16-11)10-14(9-15)13-6-4-3-5-7-13/h3-8,14H,10H2,1-2H3
InChIKeyQFPMLROYZSROPD-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.81
Rot. Bonds3

About 3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile

3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile (PubChem CID 64535776) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile
PubChem CID64535776
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile
SMILESCc1cc(C)n(CC(C#N)c2ccccc2)n1
InChIInChI=1S/C14H15N3/c1-11-8-12(2)17(16-11)10-14(9-15)13-6-4-3-5-7-13/h3-8,14H,10H2,1-2H3
InChIKeyQFPMLROYZSROPD-UHFFFAOYSA-N
XLogP2.81
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile (CID 64535776) is 3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile is Cc1cc(C)n(CC(C#N)c2ccccc2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile?
The InChIKey is QFPMLROYZSROPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-11-8-12(2)17(16-11)10-14(9-15)13-6-4-3-5-7-13/h3-8,14H,10H2,1-2H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile?
3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile has a molecular weight of 225.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 64535776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).