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

C22H18ClN3O2 — CID 649936

IUPAC4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H18ClN3O2/c1-15-21(22(27)26(25(15)2)18-6-4-3-5-7-18)24-14-19-12-13-20(28-19)16-8-10-17(23)11-9-16/h3-14H,1-2H3/b24-14+
InChIKeyBIKSSCIMZPXPMW-ZVHZXABRSA-N
MW391.86 g/mol
LogP5.15
Rot. Bonds4

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

4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 649936) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID649936
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H18ClN3O2/c1-15-21(22(27)26(25(15)2)18-6-4-3-5-7-18)24-14-19-12-13-20(28-19)16-8-10-17(23)11-9-16/h3-14H,1-2H3/b24-14+
InChIKeyBIKSSCIMZPXPMW-ZVHZXABRSA-N
XLogP5.15
TPSA52.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 649936) is 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is BIKSSCIMZPXPMW-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-15-21(22(27)26(25(15)2)18-6-4-3-5-7-18)24-14-19-12-13-20(28-19)16-8-10-17(23)11-9-16/h3-14H,1-2H3/b24-14+.
What are the key properties of 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 391.86 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 649936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).