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

C13H13ClN2O3 — CID 61381079

IUPACmethyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(c2cccc(Cl)c2)N=C1C
InChIInChI=1S/C13H13ClN2O3/c1-8-11(7-12(17)19-2)13(18)16(15-8)10-5-3-4-9(14)6-10/h3-6,11H,7H2,1-2H3
InChIKeyFUDXYALHVBMNOP-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.24
Rot. Bonds3

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

methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate (PubChem CID 61381079) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
PubChem CID61381079
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namemethyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(c2cccc(Cl)c2)N=C1C
InChIInChI=1S/C13H13ClN2O3/c1-8-11(7-12(17)19-2)13(18)16(15-8)10-5-3-4-9(14)6-10/h3-6,11H,7H2,1-2H3
InChIKeyFUDXYALHVBMNOP-UHFFFAOYSA-N
XLogP2.24
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate (CID 61381079) is methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate is COC(=O)CC1C(=O)N(c2cccc(Cl)c2)N=C1C.
What is the InChIKey of methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The InChIKey is FUDXYALHVBMNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8-11(7-12(17)19-2)13(18)16(15-8)10-5-3-4-9(14)6-10/h3-6,11H,7H2,1-2H3.
What are the key properties of methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate has a molecular weight of 280.71 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate is sourced from PubChem (CID 61381079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).