4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one

C15H14Cl2N4O2 — CID 3739850

IUPAC4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1C(c1ccc(Cl)cc1Cl)C1C(=O)NN=C1C
InChIInChI=1S/C15H14Cl2N4O2/c1-6-11(14(22)20-18-6)13(12-7(2)19-21-15(12)23)9-4-3-8(16)5-10(9)17/h3-5,11-13H,1-2H3,(H,20,22)(H,21,23)
InChIKeyILZDKBKYGIHZCG-UHFFFAOYSA-N
MW353.21 g/mol
LogP2.32
Rot. Bonds3

About 4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one

4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 3739850) has the molecular formula C15H14Cl2N4O2 and a molecular weight of 353.21 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID3739850
Molecular FormulaC15H14Cl2N4O2
Molecular Weight353.21 g/mol
Exact Mass352.05
IUPAC Name4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)C1C(c1ccc(Cl)cc1Cl)C1C(=O)NN=C1C
InChIInChI=1S/C15H14Cl2N4O2/c1-6-11(14(22)20-18-6)13(12-7(2)19-21-15(12)23)9-4-3-8(16)5-10(9)17/h3-5,11-13H,1-2H3,(H,20,22)(H,21,23)
InChIKeyILZDKBKYGIHZCG-UHFFFAOYSA-N
XLogP2.32
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one (CID 3739850) is 4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one is CC1=NNC(=O)C1C(c1ccc(Cl)cc1Cl)C1C(=O)NN=C1C.
What is the InChIKey of 4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is ILZDKBKYGIHZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O2/c1-6-11(14(22)20-18-6)13(12-7(2)19-21-15(12)23)9-4-3-8(16)5-10(9)17/h3-5,11-13H,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 353.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 3739850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).