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

C20H19Cl2N3O2 — CID 170398327

IUPAC5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2cccc(Cl)c2)C(=O)C1/C=N/c1cc(Cl)ccc1O
InChIInChI=1S/C20H19Cl2N3O2/c1-20(2,3)18-15(11-23-16-10-13(22)7-8-17(16)26)19(27)25(24-18)14-6-4-5-12(21)9-14/h4-11,15,26H,1-3H3/b23-11+
InChIKeyLMRSMKFRYVPNJW-FOKLQQMPSA-N
MW404.30 g/mol
LogP5.47
Rot. Bonds3

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

5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one (PubChem CID 170398327) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is 5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one
PubChem CID170398327
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Name5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(c2cccc(Cl)c2)C(=O)C1/C=N/c1cc(Cl)ccc1O
InChIInChI=1S/C20H19Cl2N3O2/c1-20(2,3)18-15(11-23-16-10-13(22)7-8-17(16)26)19(27)25(24-18)14-6-4-5-12(21)9-14/h4-11,15,26H,1-3H3/b23-11+
InChIKeyLMRSMKFRYVPNJW-FOKLQQMPSA-N
XLogP5.47
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.47
H-Bond Donors ≤ 51
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

4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 170398311
4-chloro-2-(2,2-dimethylpropylideneamino)phenol
CID 130289575
5-tert-butyl-2-(3-chlorophenyl)-4-[(2-hydroxyphenyl)iminomethyl]-1H-pyrazol-3-one
CID 170524805
(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one
CID 98154512
2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170398545
4-(aminomethyl)-2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one
CID 79219342
4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol
CID 3109077
2-(5-chloro-2-hydroxyphenyl)-1-(3-chlorophenyl)-4-propan-2-yl-4H-imidazol-5-one
CID 136896249
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 61381079
ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
CID 98097961
2-tert-butyl-4-(5-chlorobenzotriazol-2-yl)phenol
CID 57193432

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one (CID 170398327) is 5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one is CC(C)(C)C1=NN(c2cccc(Cl)c2)C(=O)C1/C=N/c1cc(Cl)ccc1O.
What is the InChIKey of 5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one?
The InChIKey is LMRSMKFRYVPNJW-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-20(2,3)18-15(11-23-16-10-13(22)7-8-17(16)26)19(27)25(24-18)14-6-4-5-12(21)9-14/h4-11,15,26H,1-3H3/b23-11+.
What are the key properties of 5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one?
5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one has a molecular weight of 404.30 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(3-chlorophenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 170398327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).