methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate

C16H17BrN2O3 — CID 2988368

IUPACmethyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(Br)cc1)n1nc(C)cc1C
InChIInChI=1S/C16H17BrN2O3/c1-10-8-11(2)19(18-10)14(16(21)22-3)9-15(20)12-4-6-13(17)7-5-12/h4-8,14H,9H2,1-3H3
InChIKeyYKYDBGXSDLKLOK-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.25
Rot. Bonds5

About methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate

methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate (PubChem CID 2988368) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate
PubChem CID2988368
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Namemethyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(Br)cc1)n1nc(C)cc1C
InChIInChI=1S/C16H17BrN2O3/c1-10-8-11(2)19(18-10)14(16(21)22-3)9-15(20)12-4-6-13(17)7-5-12/h4-8,14H,9H2,1-3H3
InChIKeyYKYDBGXSDLKLOK-UHFFFAOYSA-N
XLogP3.25
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate (CID 2988368) is methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc(Br)cc1)n1nc(C)cc1C.
What is the InChIKey of methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate?
The InChIKey is YKYDBGXSDLKLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-10-8-11(2)19(18-10)14(16(21)22-3)9-15(20)12-4-6-13(17)7-5-12/h4-8,14H,9H2,1-3H3.
What are the key properties of methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate?
methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate has a molecular weight of 365.23 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-2-(3,5-dimethylpyrazol-1-yl)-4-oxobutanoate is sourced from PubChem (CID 2988368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).