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

C17H21N3 — CID 121498391

IUPAC2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile
SMILESCc1nn(C(C)C)cc1-c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C17H21N3/c1-12(2)20-10-16(13(3)19-20)14-6-8-15(9-7-14)17(4,5)11-18/h6-10,12H,1-5H3
InChIKeyTXQNPCZSPPUQLP-UHFFFAOYSA-N
MW267.38 g/mol
LogP4.24
Rot. Bonds3

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

2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile (PubChem CID 121498391) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile
PubChem CID121498391
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile
SMILESCc1nn(C(C)C)cc1-c1ccc(C(C)(C)C#N)cc1
InChIInChI=1S/C17H21N3/c1-12(2)20-10-16(13(3)19-20)14-6-8-15(9-7-14)17(4,5)11-18/h6-10,12H,1-5H3
InChIKeyTXQNPCZSPPUQLP-UHFFFAOYSA-N
XLogP4.24
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one
CID 66023102
N-[1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]propan-1-amine
CID 66021245
2-methyl-2-[4-(5-methylthiophen-2-yl)phenyl]propanenitrile;2-methylpropane
CID 164918825
2-methoxy-5-(3-methyl-1-propan-2-ylpyrazol-4-yl)aniline
CID 66020833
2-[4-(2,6-dimethyl-4-pyridinyl)phenyl]-2-methylpropanenitrile
CID 72861892
2-methyl-2-[4-(2-methyl-6-propan-2-ylpyrimidin-4-yl)phenyl]propanenitrile
CID 74238189
2-(4-hydroxy-1-propan-2-ylpyrazol-3-yl)-2-methylpropanenitrile
CID 170591875
2-[4-(2-chlorophenyl)phenyl]-2-methylpropanenitrile
CID 82088863
1-[2-chloro-4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]ethanone
CID 82779650
ethane;2-methyl-2-(4-propan-2-ylphenyl)propanenitrile
CID 143997025
2-[4-(4-fluorophenyl)phenyl]-2-methylpropanenitrile
CID 82084297
2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile
CID 58298494

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile (CID 121498391) is 2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile is Cc1nn(C(C)C)cc1-c1ccc(C(C)(C)C#N)cc1.
What is the InChIKey of 2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile?
The InChIKey is TXQNPCZSPPUQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-12(2)20-10-16(13(3)19-20)14-6-8-15(9-7-14)17(4,5)11-18/h6-10,12H,1-5H3.
What are the key properties of 2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile?
2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile has a molecular weight of 267.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propanenitrile is sourced from PubChem (CID 121498391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).