4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C21H14Cl2N2O3 — CID 51368389

IUPAC4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C21H14Cl2N2O3/c1-12-19(21(27)25(24-12)14-5-3-2-4-6-14)20(26)18-10-9-17(28-18)13-7-8-15(22)16(23)11-13/h2-11,24H,1H3
InChIKeyGLQJBLAUZSABMV-UHFFFAOYSA-N
MW413.26 g/mol
LogP5.27
Rot. Bonds4

About 4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 51368389) has the molecular formula C21H14Cl2N2O3 and a molecular weight of 413.26 g/mol. Its IUPAC name is 4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID51368389
Molecular FormulaC21H14Cl2N2O3
Molecular Weight413.26 g/mol
Exact Mass412.04
IUPAC Name4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C21H14Cl2N2O3/c1-12-19(21(27)25(24-12)14-5-3-2-4-6-14)20(26)18-10-9-17(28-18)13-7-8-15(22)16(23)11-13/h2-11,24H,1H3
InChIKeyGLQJBLAUZSABMV-UHFFFAOYSA-N
XLogP5.27
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.26
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 51368389) is 4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is GLQJBLAUZSABMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3/c1-12-19(21(27)25(24-12)14-5-3-2-4-6-14)20(26)18-10-9-17(28-18)13-7-8-15(22)16(23)11-13/h2-11,24H,1H3.
What are the key properties of 4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 413.26 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dichlorophenyl)furan-2-carbonyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 51368389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).