2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile

C15H17N3O — CID 172968798

IUPAC2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile
SMILESCC(C#N)n1cc(-c2ccc(C(C)(C)O)cc2)cn1
InChIInChI=1S/C15H17N3O/c1-11(8-16)18-10-13(9-17-18)12-4-6-14(7-5-12)15(2,3)19/h4-7,9-11,19H,1-3H3
InChIKeyOPTXKVULCAIXJM-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.86
Rot. Bonds3

About 2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile

2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile (PubChem CID 172968798) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile
PubChem CID172968798
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile
SMILESCC(C#N)n1cc(-c2ccc(C(C)(C)O)cc2)cn1
InChIInChI=1S/C15H17N3O/c1-11(8-16)18-10-13(9-17-18)12-4-6-14(7-5-12)15(2,3)19/h4-7,9-11,19H,1-3H3
InChIKeyOPTXKVULCAIXJM-UHFFFAOYSA-N
XLogP2.86
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile (CID 172968798) is 2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile is CC(C#N)n1cc(-c2ccc(C(C)(C)O)cc2)cn1.
What is the InChIKey of 2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile?
The InChIKey is OPTXKVULCAIXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-11(8-16)18-10-13(9-17-18)12-4-6-14(7-5-12)15(2,3)19/h4-7,9-11,19H,1-3H3.
What are the key properties of 2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile?
2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile has a molecular weight of 255.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-hydroxypropan-2-yl)phenyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 172968798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).