5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one

C15H19ClN2O2 — CID 117123829

IUPAC5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(-c2cccc(Cl)c2)c(=O)c1CCO
InChIInChI=1S/C15H19ClN2O2/c1-15(2,3)13-12(7-8-19)14(20)18(17-13)11-6-4-5-10(16)9-11/h4-6,9,17,19H,7-8H2,1-3H3
InChIKeyBXJMMLHWZLAUDR-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.65
Rot. Bonds3

About 5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one

5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one (PubChem CID 117123829) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
PubChem CID117123829
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(-c2cccc(Cl)c2)c(=O)c1CCO
InChIInChI=1S/C15H19ClN2O2/c1-15(2,3)13-12(7-8-19)14(20)18(17-13)11-6-4-5-10(16)9-11/h4-6,9,17,19H,7-8H2,1-3H3
InChIKeyBXJMMLHWZLAUDR-UHFFFAOYSA-N
XLogP2.65
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-tert-butyl-2-(3-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117124011
5-tert-butyl-4-(hydroxymethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one
CID 117123771
5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
CID 170524805
2-(2,4-dichlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
CID 134938574
4-(2-hydroxyethyl)-2-phenyl-5-propan-2-yl-1H-pyrazol-3-one
CID 117123478
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135635109
3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one
CID 117123118
2-[3,5-diamino-1-(3-chlorophenyl)pyrazol-4-yl]ethanol
CID 115056429
4-amino-5-tert-butyl-2-(3-chloro-4-methylphenyl)-1H-pyrazol-3-one
CID 103994911
2-(3-chlorophenyl)-5-methyl-4-phenylsulfanyl-1H-pyrazol-3-one
CID 177493923
2-[5-tert-butyl-2-(2-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 117123721
1-(3-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598234

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one (CID 117123829) is 5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one is CC(C)(C)c1[nH]n(-c2cccc(Cl)c2)c(=O)c1CCO.
What is the InChIKey of 5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
The InChIKey is BXJMMLHWZLAUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-15(2,3)13-12(7-8-19)14(20)18(17-13)11-6-4-5-10(16)9-11/h4-6,9,17,19H,7-8H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one?
5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one has a molecular weight of 294.78 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 117123829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).