1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone

C16H20N2O2 — CID 86721220

IUPAC1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone
SMILESCOc1ccc(-c2c(C(C)=O)cnn2C(C)(C)C)cc1
InChIInChI=1S/C16H20N2O2/c1-11(19)14-10-17-18(16(2,3)4)15(14)12-6-8-13(20-5)9-7-12/h6-10H,1-5H3
InChIKeyOYAHKAFEEMGBAS-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.52
Rot. Bonds3

About 1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone

1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone (PubChem CID 86721220) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone
PubChem CID86721220
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone
SMILESCOc1ccc(-c2c(C(C)=O)cnn2C(C)(C)C)cc1
InChIInChI=1S/C16H20N2O2/c1-11(19)14-10-17-18(16(2,3)4)15(14)12-6-8-13(20-5)9-7-12/h6-10H,1-5H3
InChIKeyOYAHKAFEEMGBAS-UHFFFAOYSA-N
XLogP3.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone (CID 86721220) is 1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone is COc1ccc(-c2c(C(C)=O)cnn2C(C)(C)C)cc1.
What is the InChIKey of 1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone?
The InChIKey is OYAHKAFEEMGBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(19)14-10-17-18(16(2,3)4)15(14)12-6-8-13(20-5)9-7-12/h6-10H,1-5H3.
What are the key properties of 1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone?
1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone has a molecular weight of 272.35 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 86721220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).