2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile

C17H21N3O — CID 39097055

IUPAC2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile
SMILESCCOc1ccc(-c2nn(C(C)(C)C)cc2CC#N)cc1
InChIInChI=1S/C17H21N3O/c1-5-21-15-8-6-13(7-9-15)16-14(10-11-18)12-20(19-16)17(2,3)4/h6-9,12H,5,10H2,1-4H3
InChIKeyWNGFBYWTHUQAIP-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.77
Rot. Bonds4

About 2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile

2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile (PubChem CID 39097055) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile
PubChem CID39097055
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile
SMILESCCOc1ccc(-c2nn(C(C)(C)C)cc2CC#N)cc1
InChIInChI=1S/C17H21N3O/c1-5-21-15-8-6-13(7-9-15)16-14(10-11-18)12-20(19-16)17(2,3)4/h6-9,12H,5,10H2,1-4H3
InChIKeyWNGFBYWTHUQAIP-UHFFFAOYSA-N
XLogP3.77
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]acetonitrile
CID 39097031
4-(chloromethyl)-3-(4-ethoxyphenyl)-1-methylpyrazole
CID 39095673
2-[2-(4-ethoxyphenyl)-6-fluoroimidazo[1,2-a]pyridin-3-yl]acetonitrile
CID 82060561
2-[6-(4-ethoxyphenyl)-1-methyl-2-oxo-3-pyridinyl]acetonitrile
CID 82517950
2-(4-ethoxy-2-fluorophenyl)acetonitrile
CID 84767796
[1-tert-butyl-3-(4-chlorophenyl)pyrazol-4-yl]methanamine
CID 39095767
3-(4-ethoxyphenyl)-1-propan-2-ylpyrazol-4-amine
CID 83222885
2-[4-(4-ethoxyphenyl)phenyl]-2-methylpropanenitrile
CID 82091776
2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid
CID 39096056
2-[2-(4-ethoxyphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82424267
2-[1-cyclopropyl-6-(4-ethoxyphenyl)-2-oxo-3-pyridinyl]acetonitrile
CID 82517897
2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 145432971

Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile (CID 39097055) is 2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile is CCOc1ccc(-c2nn(C(C)(C)C)cc2CC#N)cc1.
What is the InChIKey of 2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile?
The InChIKey is WNGFBYWTHUQAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-5-21-15-8-6-13(7-9-15)16-14(10-11-18)12-20(19-16)17(2,3)4/h6-9,12H,5,10H2,1-4H3.
What are the key properties of 2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile?
2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile has a molecular weight of 283.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-3-(4-ethoxyphenyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 39097055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).