4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

C21H22N2O2 — CID 4289799

IUPAC4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCCCOc1ccccc1C=C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C21H22N2O2/c1-3-4-14-25-20-13-9-8-10-17(20)15-19-16(2)22-23(21(19)24)18-11-6-5-7-12-18/h5-13,15H,3-4,14H2,1-2H3
InChIKeyNDSBDFNYNAKJOB-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.67
Rot. Bonds6

About 4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 4289799) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID4289799
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCCCOc1ccccc1C=C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C21H22N2O2/c1-3-4-14-25-20-13-9-8-10-17(20)15-19-16(2)22-23(21(19)24)18-11-6-5-7-12-18/h5-13,15H,3-4,14H2,1-2H3
InChIKeyNDSBDFNYNAKJOB-UHFFFAOYSA-N
XLogP4.67
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 4289799) is 4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is CCCCOc1ccccc1C=C1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of 4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is NDSBDFNYNAKJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-3-4-14-25-20-13-9-8-10-17(20)15-19-16(2)22-23(21(19)24)18-11-6-5-7-12-18/h5-13,15H,3-4,14H2,1-2H3.
What are the key properties of 4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 334.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4289799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).