methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate

C22H23N3O4 — CID 170524764

IUPACmethyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(/N=C/c2c(C(C)(C)C)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C22H23N3O4/c1-22(2,3)19-16(20(27)25(24-19)15-8-6-5-7-9-15)13-23-17-12-14(21(28)29-4)10-11-18(17)26/h5-13,24,26H,1-4H3/b23-13+
InChIKeyORONVUPUCFEIDN-YDZHTSKRSA-N
MW393.44 g/mol
LogP3.71
Rot. Bonds4

About methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate

methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate (PubChem CID 170524764) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate
PubChem CID170524764
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(/N=C/c2c(C(C)(C)C)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C22H23N3O4/c1-22(2,3)19-16(20(27)25(24-19)15-8-6-5-7-9-15)13-23-17-12-14(21(28)29-4)10-11-18(17)26/h5-13,24,26H,1-4H3/b23-13+
InChIKeyORONVUPUCFEIDN-YDZHTSKRSA-N
XLogP3.71
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-tert-butyl-2-(2-fluorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 170525007
ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170525172
methyl 4-hydroxy-3-(pyridin-2-ylmethylideneamino)benzoate
CID 136896258
4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one
CID 170524670
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
CID 136744502
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
methyl 2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135579143
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
methyl 3-azido-4-hydroxybenzoate
CID 62706001

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate (CID 170524764) is methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(/N=C/c2c(C(C)(C)C)[nH]n(-c3ccccc3)c2=O)c1.
What is the InChIKey of methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate?
The InChIKey is ORONVUPUCFEIDN-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-22(2,3)19-16(20(27)25(24-19)15-8-6-5-7-9-15)13-23-17-12-14(21(28)29-4)10-11-18(17)26/h5-13,24,26H,1-4H3/b23-13+.
What are the key properties of methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate?
methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate has a molecular weight of 393.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate is sourced from PubChem (CID 170524764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).