2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile

C20H25N3O — CID 123209055

IUPAC2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile
SMILESCCn1nc(C)c(C)c1C(=O)C(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25N3O/c1-7-23-18(13(2)14(3)22-23)19(24)17(12-21)15-8-10-16(11-9-15)20(4,5)6/h8-11,17H,7H2,1-6H3
InChIKeyXKHZDFSICGTAAR-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.31
Rot. Bonds4

About 2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile

2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile (PubChem CID 123209055) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile
PubChem CID123209055
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile
SMILESCCn1nc(C)c(C)c1C(=O)C(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H25N3O/c1-7-23-18(13(2)14(3)22-23)19(24)17(12-21)15-8-10-16(11-9-15)20(4,5)6/h8-11,17H,7H2,1-6H3
InChIKeyXKHZDFSICGTAAR-UHFFFAOYSA-N
XLogP4.31
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile (CID 123209055) is 2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile is CCn1nc(C)c(C)c1C(=O)C(C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile?
The InChIKey is XKHZDFSICGTAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-7-23-18(13(2)14(3)22-23)19(24)17(12-21)15-8-10-16(11-9-15)20(4,5)6/h8-11,17H,7H2,1-6H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile?
2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile has a molecular weight of 323.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 123209055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).