5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one

C20H20ClN3O2 — CID 170524805

IUPAC5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1ccccc1O
InChIInChI=1S/C20H20ClN3O2/c1-20(2,3)18-15(12-22-16-9-4-5-10-17(16)25)19(26)24(23-18)14-8-6-7-13(21)11-14/h4-12,23,25H,1-3H3/b22-12+
InChIKeySVCGFERBDKPPPI-WSDLNYQXSA-N
MW369.85 g/mol
LogP4.57
Rot. Bonds3

About 5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one

5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 170524805) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID170524805
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1ccccc1O
InChIInChI=1S/C20H20ClN3O2/c1-20(2,3)18-15(12-22-16-9-4-5-10-17(16)25)19(26)24(23-18)14-8-6-7-13(21)11-14/h4-12,23,25H,1-3H3/b22-12+
InChIKeySVCGFERBDKPPPI-WSDLNYQXSA-N
XLogP4.57
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate
CID 170524764
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one
CID 170524670
4-(tert-butyliminomethyl)-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135635109
5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 170525007
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
2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one
CID 135467567
5-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-phenylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 137073857
2-(3-chlorophenyl)-3-hydroxy-4-[(2-hydroxy-4-methylphenyl)iminomethyl]isoquinolin-1-one
CID 135674681
4-[(3-aminophenyl)iminomethyl]-2-(3-chlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135939499
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4583946

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one (CID 170524805) is 5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one is CC(C)(C)c1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1ccccc1O.
What is the InChIKey of 5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is SVCGFERBDKPPPI-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-20(2,3)18-15(12-22-16-9-4-5-10-17(16)25)19(26)24(23-18)14-8-6-7-13(21)11-14/h4-12,23,25H,1-3H3/b22-12+.
What are the key properties of 5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one?
5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 369.85 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 170524805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).