4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide

C18H23N3O2 — CID 917180

IUPAC4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide
SMILESCc1cc(C)n(C(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C18H23N3O2/c1-12-10-13(2)21(20-12)16(22)11-19-17(23)14-6-8-15(9-7-14)18(3,4)5/h6-10H,11H2,1-5H3,(H,19,23)
InChIKeyOTQXIJKIONXEHH-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.87
Rot. Bonds3

About 4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide

4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide (PubChem CID 917180) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide
PubChem CID917180
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide
SMILESCc1cc(C)n(C(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C18H23N3O2/c1-12-10-13(2)21(20-12)16(22)11-19-17(23)14-6-8-15(9-7-14)18(3,4)5/h6-10H,11H2,1-5H3,(H,19,23)
InChIKeyOTQXIJKIONXEHH-UHFFFAOYSA-N
XLogP2.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide (CID 917180) is 4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide is Cc1cc(C)n(C(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide?
The InChIKey is OTQXIJKIONXEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-10-13(2)21(20-12)16(22)11-19-17(23)14-6-8-15(9-7-14)18(3,4)5/h6-10H,11H2,1-5H3,(H,19,23).
What are the key properties of 4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide?
4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide has a molecular weight of 313.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]benzamide is sourced from PubChem (CID 917180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).