methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate

C15H18BrN3O2 — CID 65347882

IUPACmethyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1c(C)nn(-c2ccc(Br)cn2)c1C
InChIInChI=1S/C15H18BrN3O2/c1-9(15(20)21-4)7-13-10(2)18-19(11(13)3)14-6-5-12(16)8-17-14/h5-6,8-9H,7H2,1-4H3
InChIKeyWUNCHUWQYVXIAJ-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.00
Rot. Bonds4

About methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate

methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate (PubChem CID 65347882) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
PubChem CID65347882
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Namemethyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1c(C)nn(-c2ccc(Br)cn2)c1C
InChIInChI=1S/C15H18BrN3O2/c1-9(15(20)21-4)7-13-10(2)18-19(11(13)3)14-6-5-12(16)8-17-14/h5-6,8-9H,7H2,1-4H3
InChIKeyWUNCHUWQYVXIAJ-UHFFFAOYSA-N
XLogP3.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate (CID 65347882) is methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate is COC(=O)C(C)Cc1c(C)nn(-c2ccc(Br)cn2)c1C.
What is the InChIKey of methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate?
The InChIKey is WUNCHUWQYVXIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-9(15(20)21-4)7-13-10(2)18-19(11(13)3)14-6-5-12(16)8-17-14/h5-6,8-9H,7H2,1-4H3.
What are the key properties of methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate?
methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate has a molecular weight of 352.23 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate is sourced from PubChem (CID 65347882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).