methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate

C14H15BrN2O2 — CID 627975

IUPACmethyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C14H15BrN2O2/c1-9-13(15)10(2)17(16-9)8-11-4-6-12(7-5-11)14(18)19-3/h4-7H,8H2,1-3H3
InChIKeyBTBSJYIFXDSDRH-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.10
Rot. Bonds3

About methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate

methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate (PubChem CID 627975) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
PubChem CID627975
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Namemethyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1
InChIInChI=1S/C14H15BrN2O2/c1-9-13(15)10(2)17(16-9)8-11-4-6-12(7-5-11)14(18)19-3/h4-7H,8H2,1-3H3
InChIKeyBTBSJYIFXDSDRH-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate (CID 627975) is methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1.
What is the InChIKey of methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
The InChIKey is BTBSJYIFXDSDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-13(15)10(2)17(16-9)8-11-4-6-12(7-5-11)14(18)19-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate?
methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate has a molecular weight of 323.19 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 627975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).