3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile

C17H21N3 — CID 122579384

IUPAC3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile
SMILESCc1c(-c2ccn(CCC#N)n2)cccc1C(C)(C)C
InChIInChI=1S/C17H21N3/c1-13-14(7-5-8-15(13)17(2,3)4)16-9-12-20(19-16)11-6-10-18/h5,7-9,12H,6,11H2,1-4H3
InChIKeyZNXWAKJSUNNYSK-UHFFFAOYSA-N
MW267.38 g/mol
LogP4.07
Rot. Bonds3

About 3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile

3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile (PubChem CID 122579384) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile
PubChem CID122579384
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile
SMILESCc1c(-c2ccn(CCC#N)n2)cccc1C(C)(C)C
InChIInChI=1S/C17H21N3/c1-13-14(7-5-8-15(13)17(2,3)4)16-9-12-20(19-16)11-6-10-18/h5,7-9,12H,6,11H2,1-4H3
InChIKeyZNXWAKJSUNNYSK-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-tert-butyl-2-methylphenyl)-1-propylpyrazole
CID 130265832
4-(3-tert-butyl-2-methylphenyl)-1-methyltriazole
CID 118462834
3-(3-tert-butyl-2-methoxyphenyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 129167944
3-(3-bromopyrazol-1-yl)propanenitrile
CID 130737611
2,6-ditert-butyl-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-methylphenol
CID 135985047
2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile
CID 141292684
2-(3-tert-butyl-2-methylphenyl)pyrazine
CID 118462819
1-tert-butyl-2-methyl-3-phenylbenzene
CID 58759488
2,6-ditert-butyl-4-(1-propylpyrazol-3-yl)phenol
CID 135997365
2,6-bis(1-butylpyrazol-3-yl)pyridine
CID 102040151
2-(3-methylpyrazol-1-yl)acetonitrile
CID 14028987
1-tert-butyl-2,3-dimethylbenzene;isocyanic acid
CID 87249720

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile (CID 122579384) is 3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile is Cc1c(-c2ccn(CCC#N)n2)cccc1C(C)(C)C.
What is the InChIKey of 3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile?
The InChIKey is ZNXWAKJSUNNYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-13-14(7-5-8-15(13)17(2,3)4)16-9-12-20(19-16)11-6-10-18/h5,7-9,12H,6,11H2,1-4H3.
What are the key properties of 3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile?
3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile has a molecular weight of 267.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-tert-butyl-2-methylphenyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 122579384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).