4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C22H24ClN3O2 — CID 545014

IUPAC4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCCCOc1ccc(Cl)cc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H24ClN3O2/c1-4-5-13-28-20-12-11-18(23)14-17(20)15-24-21-16(2)25(3)26(22(21)27)19-9-7-6-8-10-19/h6-12,14-15H,4-5,13H2,1-3H3/b24-15+
InChIKeyVYKHJAJQVWKIMM-BUVRLJJBSA-N
MW397.91 g/mol
LogP5.07
Rot. Bonds7

About 4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 545014) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID545014
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCCCOc1ccc(Cl)cc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H24ClN3O2/c1-4-5-13-28-20-12-11-18(23)14-17(20)15-24-21-16(2)25(3)26(22(21)27)19-9-7-6-8-10-19/h6-12,14-15H,4-5,13H2,1-3H3/b24-15+
InChIKeyVYKHJAJQVWKIMM-BUVRLJJBSA-N
XLogP5.07
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.91
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 56689092
4-[[4-[(4-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 136798482
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23967905
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23878521
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319
4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 2257918

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 545014) is 4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is CCCCOc1ccc(Cl)cc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is VYKHJAJQVWKIMM-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-4-5-13-28-20-12-11-18(23)14-17(20)15-24-21-16(2)25(3)26(22(21)27)19-9-7-6-8-10-19/h6-12,14-15H,4-5,13H2,1-3H3/b24-15+.
What are the key properties of 4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 397.91 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 545014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).