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

C17H12Cl2N2O2 — CID 140914000

IUPAC4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C(=O)c1ccccc1
InChIInChI=1S/C17H12Cl2N2O2/c1-10-15(16(22)11-5-3-2-4-6-11)17(23)21(20-10)12-7-8-13(18)14(19)9-12/h2-9,20H,1H3
InChIKeyJYIJAFQQKYLFKG-UHFFFAOYSA-N
MW347.20 g/mol
LogP4.01
Rot. Bonds3

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

4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 140914000) has the molecular formula C17H12Cl2N2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID140914000
Molecular FormulaC17H12Cl2N2O2
Molecular Weight347.20 g/mol
Exact Mass346.03
IUPAC Name4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C(=O)c1ccccc1
InChIInChI=1S/C17H12Cl2N2O2/c1-10-15(16(22)11-5-3-2-4-6-11)17(23)21(20-10)12-7-8-13(18)14(19)9-12/h2-9,20H,1H3
InChIKeyJYIJAFQQKYLFKG-UHFFFAOYSA-N
XLogP4.01
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one (CID 140914000) is 4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C(=O)c1ccccc1.
What is the InChIKey of 4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is JYIJAFQQKYLFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2/c1-10-15(16(22)11-5-3-2-4-6-11)17(23)21(20-10)12-7-8-13(18)14(19)9-12/h2-9,20H,1H3.
What are the key properties of 4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one?
4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 347.20 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 140914000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).