4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole

C12H13BrN2O — CID 67384797

IUPAC4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole
SMILESCOCCc1[nH]nc(-c2ccccc2)c1Br
InChIInChI=1S/C12H13BrN2O/c1-16-8-7-10-11(13)12(15-14-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,15)
InChIKeyJHTLKMAEZJINAC-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.03
Rot. Bonds4

About 4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole

4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole (PubChem CID 67384797) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole
PubChem CID67384797
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole
SMILESCOCCc1[nH]nc(-c2ccccc2)c1Br
InChIInChI=1S/C12H13BrN2O/c1-16-8-7-10-11(13)12(15-14-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,15)
InChIKeyJHTLKMAEZJINAC-UHFFFAOYSA-N
XLogP3.03
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole?
The IUPAC name of 4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole (CID 67384797) is 4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole?
The canonical SMILES for 4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole is COCCc1[nH]nc(-c2ccccc2)c1Br.
What is the InChIKey of 4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole?
The InChIKey is JHTLKMAEZJINAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-16-8-7-10-11(13)12(15-14-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,15).
What are the key properties of 4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole?
4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole has a molecular weight of 281.15 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-methoxyethyl)-3-phenyl-1H-pyrazole is sourced from PubChem (CID 67384797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).