methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate

C13H12Cl2N2O3 — CID 1472419

IUPACmethyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C13H12Cl2N2O3/c1-7-11(6-12(18)20-2)13(19)17(16-7)10-4-8(14)3-9(15)5-10/h3-5,16H,6H2,1-2H3
InChIKeyPHQNBTLUDOHTEN-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate

methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate (PubChem CID 1472419) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate
PubChem CID1472419
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Namemethyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O
InChIInChI=1S/C13H12Cl2N2O3/c1-7-11(6-12(18)20-2)13(19)17(16-7)10-4-8(14)3-9(15)5-10/h3-5,16H,6H2,1-2H3
InChIKeyPHQNBTLUDOHTEN-UHFFFAOYSA-N
XLogP2.50
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate (CID 1472419) is methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate is COC(=O)Cc1c(C)[nH]n(-c2cc(Cl)cc(Cl)c2)c1=O.
What is the InChIKey of methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate?
The InChIKey is PHQNBTLUDOHTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c1-7-11(6-12(18)20-2)13(19)17(16-7)10-4-8(14)3-9(15)5-10/h3-5,16H,6H2,1-2H3.
What are the key properties of methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate?
methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate has a molecular weight of 315.16 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,5-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 1472419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).