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

C14H12Cl2N4O — CID 59707174

IUPAC2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one
SMILESCc1cc(-c2c(C)[nH]n(-c3ccc(Cl)c(Cl)c3)c2=O)n[nH]1
InChIInChI=1S/C14H12Cl2N4O/c1-7-5-12(18-17-7)13-8(2)19-20(14(13)21)9-3-4-10(15)11(16)6-9/h3-6,19H,1-2H3,(H,17,18)
InChIKeyBFFAWOKJQYRLPT-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.48
Rot. Bonds2

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

2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one (PubChem CID 59707174) has the molecular formula C14H12Cl2N4O and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one
PubChem CID59707174
Molecular FormulaC14H12Cl2N4O
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Name2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one
SMILESCc1cc(-c2c(C)[nH]n(-c3ccc(Cl)c(Cl)c3)c2=O)n[nH]1
InChIInChI=1S/C14H12Cl2N4O/c1-7-5-12(18-17-7)13-8(2)19-20(14(13)21)9-3-4-10(15)11(16)6-9/h3-6,19H,1-2H3,(H,17,18)
InChIKeyBFFAWOKJQYRLPT-UHFFFAOYSA-N
XLogP3.48
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one (CID 59707174) is 2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one is Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)c(Cl)c3)c2=O)n[nH]1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one?
The InChIKey is BFFAWOKJQYRLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O/c1-7-5-12(18-17-7)13-8(2)19-20(14(13)21)9-3-4-10(15)11(16)6-9/h3-6,19H,1-2H3,(H,17,18).
What are the key properties of 2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one?
2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one has a molecular weight of 323.18 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 59707174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).