4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide

C21H20ClN3O4 — CID 19898062

IUPAC4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide
SMILESCOc1ccc(-n2nc(C(=O)CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O4/c1-24(28)21(27)12-11-20(26)18-13-19(14-3-5-15(22)6-4-14)25(23-18)16-7-9-17(29-2)10-8-16/h3-10,13,28H,11-12H2,1-2H3
InChIKeyWJHCIZLWPUHELX-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.01
Rot. Bonds7

About 4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide

4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide (PubChem CID 19898062) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide
PubChem CID19898062
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide
SMILESCOc1ccc(-n2nc(C(=O)CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O4/c1-24(28)21(27)12-11-20(26)18-13-19(14-3-5-15(22)6-4-14)25(23-18)16-7-9-17(29-2)10-8-16/h3-10,13,28H,11-12H2,1-2H3
InChIKeyWJHCIZLWPUHELX-UHFFFAOYSA-N
XLogP4.01
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide (CID 19898062) is 4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide is COc1ccc(-n2nc(C(=O)CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide?
The InChIKey is WJHCIZLWPUHELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-24(28)21(27)12-11-20(26)18-13-19(14-3-5-15(22)6-4-14)25(23-18)16-7-9-17(29-2)10-8-16/h3-10,13,28H,11-12H2,1-2H3.
What are the key properties of 4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide?
4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide has a molecular weight of 413.86 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methyl-4-oxobutanamide is sourced from PubChem (CID 19898062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).