methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate

C14H15BrN2O2 — CID 61381058

IUPACmethyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2ccccc2Br)c1C
InChIInChI=1S/C14H15BrN2O2/c1-9-11(8-14(18)19-3)10(2)17(16-9)13-7-5-4-6-12(13)15/h4-7H,8H2,1-3H3
InChIKeyLJKJQBBEOTXZMX-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.97
Rot. Bonds3

About methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate

methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 61381058) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID61381058
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Namemethyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCOC(=O)Cc1c(C)nn(-c2ccccc2Br)c1C
InChIInChI=1S/C14H15BrN2O2/c1-9-11(8-14(18)19-3)10(2)17(16-9)13-7-5-4-6-12(13)15/h4-7H,8H2,1-3H3
InChIKeyLJKJQBBEOTXZMX-UHFFFAOYSA-N
XLogP2.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate (CID 61381058) is methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate is COC(=O)Cc1c(C)nn(-c2ccccc2Br)c1C.
What is the InChIKey of methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is LJKJQBBEOTXZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-11(8-14(18)19-3)10(2)17(16-9)13-7-5-4-6-12(13)15/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate?
methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 323.19 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-bromophenyl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 61381058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).