5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one

C15H20N2O2 — CID 117123771

IUPAC5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C(C)(C)C)c(CO)c2=O)c1
InChIInChI=1S/C15H20N2O2/c1-10-6-5-7-11(8-10)17-14(19)12(9-18)13(16-17)15(2,3)4/h5-8,16,18H,9H2,1-4H3
InChIKeyUNTJUTVBADUCPJ-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.26
Rot. Bonds2

About 5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one

5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one (PubChem CID 117123771) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one
PubChem CID117123771
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C(C)(C)C)c(CO)c2=O)c1
InChIInChI=1S/C15H20N2O2/c1-10-6-5-7-11(8-10)17-14(19)12(9-18)13(16-17)15(2,3)4/h5-8,16,18H,9H2,1-4H3
InChIKeyUNTJUTVBADUCPJ-UHFFFAOYSA-N
XLogP2.26
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123765
5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
CID 117123829
2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117124011
5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one
CID 16584464
4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123353
3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one
CID 117123118
2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117123721
4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one
CID 61270792
5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 83887554
2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66021501
5-(4-hydroxyphenyl)-4-methyl-2-(3-methylphenyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 66494834
5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
CID 170524805

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one (CID 117123771) is 5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one is Cc1cccc(-n2[nH]c(C(C)(C)C)c(CO)c2=O)c1.
What is the InChIKey of 5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is UNTJUTVBADUCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-6-5-7-11(8-10)17-14(19)12(9-18)13(16-17)15(2,3)4/h5-8,16,18H,9H2,1-4H3.
What are the key properties of 5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one?
5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 260.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 117123771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).