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

C16H12Cl2N2O — CID 104844863

IUPAC2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one
SMILESCc1c(-c2ccccc2)[nH]n(-c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C16H12Cl2N2O/c1-10-15(11-5-3-2-4-6-11)19-20(16(10)21)14-8-7-12(17)9-13(14)18/h2-9,19H,1H3
InChIKeySNYYHJDYUPTGOC-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.45
Rot. Bonds2

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

2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one (PubChem CID 104844863) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one
PubChem CID104844863
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one
SMILESCc1c(-c2ccccc2)[nH]n(-c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C16H12Cl2N2O/c1-10-15(11-5-3-2-4-6-11)19-20(16(10)21)14-8-7-12(17)9-13(14)18/h2-9,19H,1H3
InChIKeySNYYHJDYUPTGOC-UHFFFAOYSA-N
XLogP4.45
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one (CID 104844863) is 2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one is Cc1c(-c2ccccc2)[nH]n(-c2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one?
The InChIKey is SNYYHJDYUPTGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c1-10-15(11-5-3-2-4-6-11)19-20(16(10)21)14-8-7-12(17)9-13(14)18/h2-9,19H,1H3.
What are the key properties of 2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one?
2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one has a molecular weight of 319.19 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 104844863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).