2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate

C8H11BrN2O2 — CID 90049415

IUPAC2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate
SMILESCc1c(Br)c(CCOC=O)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-6-8(9)7(10-11(6)2)3-4-13-5-12/h5H,3-4H2,1-2H3
InChIKeyAVVFYCHMJMLDFS-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.21
Rot. Bonds4

About 2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate

2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate (PubChem CID 90049415) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate.

Molecular Properties

Compound Name2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate
PubChem CID90049415
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate
SMILESCc1c(Br)c(CCOC=O)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-6-8(9)7(10-11(6)2)3-4-13-5-12/h5H,3-4H2,1-2H3
InChIKeyAVVFYCHMJMLDFS-UHFFFAOYSA-N
XLogP1.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate?
The IUPAC name of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate (CID 90049415) is 2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate.
What is the SMILES notation for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate?
The canonical SMILES for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate is Cc1c(Br)c(CCOC=O)nn1C.
What is the InChIKey of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate?
The InChIKey is AVVFYCHMJMLDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-6-8(9)7(10-11(6)2)3-4-13-5-12/h5H,3-4H2,1-2H3.
What are the key properties of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate?
2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate has a molecular weight of 247.09 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)ethyl formate is sourced from PubChem (CID 90049415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).