5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one

C20H18Cl2N4O2 — CID 118542407

IUPAC5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2cccc(Cl)c2)cc1=O.Cn1[nH]c(-c2cccc(Cl)c2)cc1=O
InChIInChI=1S/2C10H9ClN2O/c2*1-13-10(14)6-9(12-13)7-3-2-4-8(11)5-7/h2*2-6,12H,1H3
InChIKeyGPBWJOKYEPXQAE-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.07
Rot. Bonds2

About 5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one

5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 118542407) has the molecular formula C20H18Cl2N4O2 and a molecular weight of 417.30 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one
PubChem CID118542407
Molecular FormulaC20H18Cl2N4O2
Molecular Weight417.30 g/mol
Exact Mass416.08
IUPAC Name5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2cccc(Cl)c2)cc1=O.Cn1[nH]c(-c2cccc(Cl)c2)cc1=O
InChIInChI=1S/2C10H9ClN2O/c2*1-13-10(14)6-9(12-13)7-3-2-4-8(11)5-7/h2*2-6,12H,1H3
InChIKeyGPBWJOKYEPXQAE-UHFFFAOYSA-N
XLogP4.07
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one (CID 118542407) is 5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(-c2cccc(Cl)c2)cc1=O.Cn1[nH]c(-c2cccc(Cl)c2)cc1=O.
What is the InChIKey of 5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is GPBWJOKYEPXQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9ClN2O/c2*1-13-10(14)6-9(12-13)7-3-2-4-8(11)5-7/h2*2-6,12H,1H3.
What are the key properties of 5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one?
5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 417.30 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 118542407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).