4-(4-propan-2-ylphenyl)pyrazole-3,5-dione

C12H12N2O2 — CID 162468857

IUPAC4-(4-propan-2-ylphenyl)pyrazole-3,5-dione
SMILESCC(C)c1ccc(C2C(=O)N=NC2=O)cc1
InChIInChI=1S/C12H12N2O2/c1-7(2)8-3-5-9(6-4-8)10-11(15)13-14-12(10)16/h3-7,10H,1-2H3
InChIKeyBTWFTSQIUKQJHQ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.41
Rot. Bonds2

About 4-(4-propan-2-ylphenyl)pyrazole-3,5-dione

4-(4-propan-2-ylphenyl)pyrazole-3,5-dione (PubChem CID 162468857) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)pyrazole-3,5-dione.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)pyrazole-3,5-dione
PubChem CID162468857
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-(4-propan-2-ylphenyl)pyrazole-3,5-dione
SMILESCC(C)c1ccc(C2C(=O)N=NC2=O)cc1
InChIInChI=1S/C12H12N2O2/c1-7(2)8-3-5-9(6-4-8)10-11(15)13-14-12(10)16/h3-7,10H,1-2H3
InChIKeyBTWFTSQIUKQJHQ-UHFFFAOYSA-N
XLogP2.41
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenylpyrazole-3,5-dione
CID 57268798
(4S,5R)-4,5-dimethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane
CID 92531894
9-(4-propan-2-ylphenyl)-9H-fluorene
CID 123721477
[3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
CID 166779011
(3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione
CID 98599522
5-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-oxazole
CID 142422179
3-(4-propan-2-ylphenyl)cyclopentan-1-one
CID 64519954
5-amino-4-hydroxy-2-(4-propan-2-ylphenyl)furan-3-one
CID 102537331
5-amino-6-(4-propan-2-ylphenyl)piperidin-2-one
CID 64539749
(1S)-1-[(1S,2R)-2-(4-propan-2-ylphenyl)cyclopropyl]ethanamine
CID 124744909
3-(4-propan-2-ylphenyl)-3H-pyrrole
CID 158896425
(4R)-4-(4-propan-2-ylphenyl)-1,3-oxazolidin-2-one
CID 170782739

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)pyrazole-3,5-dione?
The IUPAC name of 4-(4-propan-2-ylphenyl)pyrazole-3,5-dione (CID 162468857) is 4-(4-propan-2-ylphenyl)pyrazole-3,5-dione.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)pyrazole-3,5-dione?
The canonical SMILES for 4-(4-propan-2-ylphenyl)pyrazole-3,5-dione is CC(C)c1ccc(C2C(=O)N=NC2=O)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)pyrazole-3,5-dione?
The InChIKey is BTWFTSQIUKQJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-7(2)8-3-5-9(6-4-8)10-11(15)13-14-12(10)16/h3-7,10H,1-2H3.
What are the key properties of 4-(4-propan-2-ylphenyl)pyrazole-3,5-dione?
4-(4-propan-2-ylphenyl)pyrazole-3,5-dione has a molecular weight of 216.24 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)pyrazole-3,5-dione is sourced from PubChem (CID 162468857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).