4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one

C12H10Cl2N2O2 — CID 71503599

IUPAC4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one
SMILESCC(=O)c1c(C)n(-c2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C12H10Cl2N2O2/c1-6-11(7(2)17)12(18)15-16(6)8-3-4-9(13)10(14)5-8/h3-5H,1-2H3,(H,15,18)
InChIKeyMQXUZGRFULAPNB-UHFFFAOYSA-N
MW285.13 g/mol
LogP2.98
Rot. Bonds2

About 4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one

4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one (PubChem CID 71503599) has the molecular formula C12H10Cl2N2O2 and a molecular weight of 285.13 g/mol. Its IUPAC name is 4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one
PubChem CID71503599
Molecular FormulaC12H10Cl2N2O2
Molecular Weight285.13 g/mol
Exact Mass284.01
IUPAC Name4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one
SMILESCC(=O)c1c(C)n(-c2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C12H10Cl2N2O2/c1-6-11(7(2)17)12(18)15-16(6)8-3-4-9(13)10(14)5-8/h3-5H,1-2H3,(H,15,18)
InChIKeyMQXUZGRFULAPNB-UHFFFAOYSA-N
XLogP2.98
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one (CID 71503599) is 4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one is CC(=O)c1c(C)n(-c2ccc(Cl)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one?
The InChIKey is MQXUZGRFULAPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O2/c1-6-11(7(2)17)12(18)15-16(6)8-3-4-9(13)10(14)5-8/h3-5H,1-2H3,(H,15,18).
What are the key properties of 4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one?
4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one has a molecular weight of 285.13 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 71503599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).