5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one

C9H6Cl2N2O — CID 598633

IUPAC5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2ccc(Cl)c(Cl)c2)[nH][nH]1
InChIInChI=1S/C9H6Cl2N2O/c10-6-2-1-5(3-7(6)11)8-4-9(14)13-12-8/h1-4H,(H2,12,13,14)
InChIKeyANMVQJHGOQOZLG-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.68
Rot. Bonds1

About 5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one

5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one (PubChem CID 598633) has the molecular formula C9H6Cl2N2O and a molecular weight of 229.07 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one
PubChem CID598633
Molecular FormulaC9H6Cl2N2O
Molecular Weight229.07 g/mol
Exact Mass227.99
IUPAC Name5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one
SMILESO=c1cc(-c2ccc(Cl)c(Cl)c2)[nH][nH]1
InChIInChI=1S/C9H6Cl2N2O/c10-6-2-1-5(3-7(6)11)8-4-9(14)13-12-8/h1-4H,(H2,12,13,14)
InChIKeyANMVQJHGOQOZLG-UHFFFAOYSA-N
XLogP2.68
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one (CID 598633) is 5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one is O=c1cc(-c2ccc(Cl)c(Cl)c2)[nH][nH]1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is ANMVQJHGOQOZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O/c10-6-2-1-5(3-7(6)11)8-4-9(14)13-12-8/h1-4H,(H2,12,13,14).
What are the key properties of 5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one?
5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 229.07 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 598633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).