3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile

C15H17N3 — CID 77439867

IUPAC3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile
SMILESCC(C)c1cnn(C(CC#N)c2ccccc2)c1
InChIInChI=1S/C15H17N3/c1-12(2)14-10-17-18(11-14)15(8-9-16)13-6-4-3-5-7-13/h3-7,10-12,15H,8H2,1-2H3
InChIKeyAXTUYUBJFMECAP-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.51
Rot. Bonds4

About 3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile

3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile (PubChem CID 77439867) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile
PubChem CID77439867
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile
SMILESCC(C)c1cnn(C(CC#N)c2ccccc2)c1
InChIInChI=1S/C15H17N3/c1-12(2)14-10-17-18(11-14)15(8-9-16)13-6-4-3-5-7-13/h3-7,10-12,15H,8H2,1-2H3
InChIKeyAXTUYUBJFMECAP-UHFFFAOYSA-N
XLogP3.51
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile?
The IUPAC name of 3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile (CID 77439867) is 3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile.
What is the SMILES notation for 3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile?
The canonical SMILES for 3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile is CC(C)c1cnn(C(CC#N)c2ccccc2)c1.
What is the InChIKey of 3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile?
The InChIKey is AXTUYUBJFMECAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-12(2)14-10-17-18(11-14)15(8-9-16)13-6-4-3-5-7-13/h3-7,10-12,15H,8H2,1-2H3.
What are the key properties of 3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile?
3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile has a molecular weight of 239.32 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(4-propan-2-ylpyrazol-1-yl)propanenitrile is sourced from PubChem (CID 77439867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).