(2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile

C18H19N3O2 — CID 98347406

IUPAC(2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile
SMILESCCn1nc(C)cc1C(=O)[C@H](C#N)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C18H19N3O2/c1-5-21-16(9-13(4)20-21)18(23)15(10-19)17(22)14-7-6-11(2)8-12(14)3/h6-9,15H,5H2,1-4H3/t15-/m1/s1
InChIKeyGVXCXRWZOFRMOM-OAHLLOKOSA-N
MW309.37 g/mol
LogP3.03
Rot. Bonds5

About (2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile

(2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile (PubChem CID 98347406) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile
PubChem CID98347406
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile
SMILESCCn1nc(C)cc1C(=O)[C@H](C#N)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C18H19N3O2/c1-5-21-16(9-13(4)20-21)18(23)15(10-19)17(22)14-7-6-11(2)8-12(14)3/h6-9,15H,5H2,1-4H3/t15-/m1/s1
InChIKeyGVXCXRWZOFRMOM-OAHLLOKOSA-N
XLogP3.03
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(2,4-dimethylphenyl)-3-oxo-N-(3-propan-2-yloxypropyl)propanamide
CID 87011767
N-(2-cyanoethyl)-2-ethyl-5-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 62865824
5-(2,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076507
2-(2,4-dimethylphenyl)-N-(2-ethyl-5-methylpyrazol-3-yl)acetamide
CID 45284669
2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 87012140
1-(2,5-dimethylphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 115779644
(2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one
CID 94723808
2-cyano-3-(2,4-dimethylphenyl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 87011877
2-ethyl-N-[(2R)-1-hydroxybutan-2-yl]-5-methylpyrazole-3-carboxamide
CID 103919961
3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333910
(3-bromofuran-2-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 105101696
[(E)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)-2-(4-trimethylsilylphenyl)ethenyl] 2-ethylbutanoate
CID 156788993

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile (CID 98347406) is (2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile is CCn1nc(C)cc1C(=O)[C@H](C#N)C(=O)c1ccc(C)cc1C.
What is the InChIKey of (2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile?
The InChIKey is GVXCXRWZOFRMOM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-5-21-16(9-13(4)20-21)18(23)15(10-19)17(22)14-7-6-11(2)8-12(14)3/h6-9,15H,5H2,1-4H3/t15-/m1/s1.
What are the key properties of (2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile?
(2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile has a molecular weight of 309.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-dimethylbenzoyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 98347406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).