methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate

C16H18BrFN2O2 — CID 59281318

IUPACmethyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1nc(C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C16H18BrFN2O2/c1-10-13(17)14(11-5-7-12(18)8-6-11)20(19-10)9-16(2,3)15(21)22-4/h5-8H,9H2,1-4H3
InChIKeyHTPVINXZAXQGQJ-UHFFFAOYSA-N
MW369.23 g/mol
LogP3.96
Rot. Bonds4

About methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate

methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate (PubChem CID 59281318) has the molecular formula C16H18BrFN2O2 and a molecular weight of 369.23 g/mol. Its IUPAC name is methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate
PubChem CID59281318
Molecular FormulaC16H18BrFN2O2
Molecular Weight369.23 g/mol
Exact Mass368.05
IUPAC Namemethyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1nc(C)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C16H18BrFN2O2/c1-10-13(17)14(11-5-7-12(18)8-6-11)20(19-10)9-16(2,3)15(21)22-4/h5-8H,9H2,1-4H3
InChIKeyHTPVINXZAXQGQJ-UHFFFAOYSA-N
XLogP3.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate (CID 59281318) is methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1nc(C)c(Br)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate?
The InChIKey is HTPVINXZAXQGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O2/c1-10-13(17)14(11-5-7-12(18)8-6-11)20(19-10)9-16(2,3)15(21)22-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate?
methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate has a molecular weight of 369.23 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 59281318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).