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

C13H13BrN2O3 — CID 61381037

IUPACmethyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(c2cccc(Br)c2)N=C1C
InChIInChI=1S/C13H13BrN2O3/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
InChIKeyVEQYKAZNJJKQOI-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.35
Rot. Bonds3

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

methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate (PubChem CID 61381037) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
PubChem CID61381037
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Namemethyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(c2cccc(Br)c2)N=C1C
InChIInChI=1S/C13H13BrN2O3/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
InChIKeyVEQYKAZNJJKQOI-UHFFFAOYSA-N
XLogP2.35
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.35
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-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate (CID 61381037) is methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate is COC(=O)CC1C(=O)N(c2cccc(Br)c2)N=C1C.
What is the InChIKey of methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The InChIKey is VEQYKAZNJJKQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/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-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
methyl 2-[1-(3-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate has a molecular weight of 325.16 g/mol, XLogP of 2.35, 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-bromophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate is sourced from PubChem (CID 61381037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).