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

C14H15BrN2O3 — CID 63276891

IUPACmethyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(Cc2ccc(Br)cc2)N=C1C
InChIInChI=1S/C14H15BrN2O3/c1-9-12(7-13(18)20-2)14(19)17(16-9)8-10-3-5-11(15)6-4-10/h3-6,12H,7-8H2,1-2H3
InChIKeyZBBWPXAGVQVEQE-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.35
Rot. Bonds4

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

methyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate (PubChem CID 63276891) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is methyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
PubChem CID63276891
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Namemethyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(Cc2ccc(Br)cc2)N=C1C
InChIInChI=1S/C14H15BrN2O3/c1-9-12(7-13(18)20-2)14(19)17(16-9)8-10-3-5-11(15)6-4-10/h3-6,12H,7-8H2,1-2H3
InChIKeyZBBWPXAGVQVEQE-UHFFFAOYSA-N
XLogP2.35
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
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-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate (CID 63276891) is methyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate is COC(=O)CC1C(=O)N(Cc2ccc(Br)cc2)N=C1C.
What is the InChIKey of methyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
The InChIKey is ZBBWPXAGVQVEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-9-12(7-13(18)20-2)14(19)17(16-9)8-10-3-5-11(15)6-4-10/h3-6,12H,7-8H2,1-2H3.
What are the key properties of methyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate?
methyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate has a molecular weight of 339.19 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-bromophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate is sourced from PubChem (CID 63276891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).