5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one

C14H18N2O3 — CID 102199130

IUPAC5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1cc(-c2c(C(C)(C)C)[nH][nH]c2=O)cc(O)c1O
InChIInChI=1S/C14H18N2O3/c1-7-5-8(6-9(17)11(7)18)10-12(14(2,3)4)15-16-13(10)19/h5-6,17-18H,1-4H3,(H2,15,16,19)
InChIKeyFHWCECAMALPEIE-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.39
Rot. Bonds1

About 5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one

5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 102199130) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID102199130
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1cc(-c2c(C(C)(C)C)[nH][nH]c2=O)cc(O)c1O
InChIInChI=1S/C14H18N2O3/c1-7-5-8(6-9(17)11(7)18)10-12(14(2,3)4)15-16-13(10)19/h5-6,17-18H,1-4H3,(H2,15,16,19)
InChIKeyFHWCECAMALPEIE-UHFFFAOYSA-N
XLogP2.39
TPSA89.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one (CID 102199130) is 5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one is Cc1cc(-c2c(C(C)(C)C)[nH][nH]c2=O)cc(O)c1O.
What is the InChIKey of 5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is FHWCECAMALPEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-7-5-8(6-9(17)11(7)18)10-12(14(2,3)4)15-16-13(10)19/h5-6,17-18H,1-4H3,(H2,15,16,19).
What are the key properties of 5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one?
5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 262.31 g/mol, XLogP of 2.39, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(3,4-dihydroxy-5-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 102199130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).