4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C15H20N2O3 — CID 163463932

IUPAC4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1CC(C(=O)O)=CC=C1n1[nH]c(C(C)(C)C)cc1=O
InChIInChI=1S/C15H20N2O3/c1-9-7-10(14(19)20)5-6-11(9)17-13(18)8-12(16-17)15(2,3)4/h5-6,8-9,16H,7H2,1-4H3,(H,19,20)
InChIKeyQFUMXKYWSBCXLW-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.37
Rot. Bonds2

About 4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid

4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 163463932) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID163463932
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1CC(C(=O)O)=CC=C1n1[nH]c(C(C)(C)C)cc1=O
InChIInChI=1S/C15H20N2O3/c1-9-7-10(14(19)20)5-6-11(9)17-13(18)8-12(16-17)15(2,3)4/h5-6,8-9,16H,7H2,1-4H3,(H,19,20)
InChIKeyQFUMXKYWSBCXLW-UHFFFAOYSA-N
XLogP2.37
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 163463932) is 4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1CC(C(=O)O)=CC=C1n1[nH]c(C(C)(C)C)cc1=O.
What is the InChIKey of 4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is QFUMXKYWSBCXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9-7-10(14(19)20)5-6-11(9)17-13(18)8-12(16-17)15(2,3)4/h5-6,8-9,16H,7H2,1-4H3,(H,19,20).
What are the key properties of 4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-3-oxo-1H-pyrazol-2-yl)-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 163463932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).