4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one

C17H24N2O2 — CID 59383935

IUPAC4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one
SMILESCc1c(C(C)(C)C)c(=O)n(-c2ccccc2)n1CC(C)O
InChIInChI=1S/C17H24N2O2/c1-12(20)11-18-13(2)15(17(3,4)5)16(21)19(18)14-9-7-6-8-10-14/h6-10,12,20H,11H2,1-5H3
InChIKeyIRHWVZZEGJKNOJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.63
Rot. Bonds3

About 4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one

4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one (PubChem CID 59383935) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one
PubChem CID59383935
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one
SMILESCc1c(C(C)(C)C)c(=O)n(-c2ccccc2)n1CC(C)O
InChIInChI=1S/C17H24N2O2/c1-12(20)11-18-13(2)15(17(3,4)5)16(21)19(18)14-9-7-6-8-10-14/h6-10,12,20H,11H2,1-5H3
InChIKeyIRHWVZZEGJKNOJ-UHFFFAOYSA-N
XLogP2.63
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one (CID 59383935) is 4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one is Cc1c(C(C)(C)C)c(=O)n(-c2ccccc2)n1CC(C)O.
What is the InChIKey of 4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is IRHWVZZEGJKNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12(20)11-18-13(2)15(17(3,4)5)16(21)19(18)14-9-7-6-8-10-14/h6-10,12,20H,11H2,1-5H3.
What are the key properties of 4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one?
4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 288.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2-hydroxypropyl)-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 59383935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).