4-bromo-1-(2,2-diethoxyethyl)pyrazole

C9H15BrN2O2 — CID 19616899

IUPAC4-bromo-1-(2,2-diethoxyethyl)pyrazole
SMILESCCOC(Cn1cc(Br)cn1)OCC
InChIInChI=1S/C9H15BrN2O2/c1-3-13-9(14-4-2)7-12-6-8(10)5-11-12/h5-6,9H,3-4,7H2,1-2H3
InChIKeySJEKPJLQKVGRCC-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.04
Rot. Bonds6

About 4-bromo-1-(2,2-diethoxyethyl)pyrazole

4-bromo-1-(2,2-diethoxyethyl)pyrazole (PubChem CID 19616899) has the molecular formula C9H15BrN2O2 and a molecular weight of 263.13 g/mol. Its IUPAC name is 4-bromo-1-(2,2-diethoxyethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-diethoxyethyl)pyrazole
PubChem CID19616899
Molecular FormulaC9H15BrN2O2
Molecular Weight263.13 g/mol
Exact Mass262.03
IUPAC Name4-bromo-1-(2,2-diethoxyethyl)pyrazole
SMILESCCOC(Cn1cc(Br)cn1)OCC
InChIInChI=1S/C9H15BrN2O2/c1-3-13-9(14-4-2)7-12-6-8(10)5-11-12/h5-6,9H,3-4,7H2,1-2H3
InChIKeySJEKPJLQKVGRCC-UHFFFAOYSA-N
XLogP2.04
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(2-methoxypropyl)pyrazole
CID 66760407
(2R)-1-(4-bromopyrazol-1-yl)propan-2-ol
CID 93455524
ethyl 4-(4-bromopyrazol-1-yl)-3-hydroxybutanoate
CID 82775509
2-[1-(2,2-diethoxyethyl)pyrazol-4-yl]-5-fluoropyridine
CID 118020409
1-(4-bromopyrazol-1-yl)-N-propan-2-ylpropan-2-amine
CID 115705468
3-(4-bromopyrazol-1-yl)-N-ethyl-2-methylpropan-1-amine
CID 62441347
N-[1-(4-bromopyrazol-1-yl)propan-2-yl]pentan-3-amine
CID 115705013
1-(4-bromopyrazol-1-yl)-3-(ethylamino)propan-2-ol
CID 61036530
3-(4-bromopyrazol-1-yl)-N,2-dimethylpropan-1-amine
CID 62441346
4-bromo-1-(2,2-diethoxyethyl)-3-nitropyrazole
CID 63630427
4-bromo-1-(2-methoxyethyl)pyrazole
CID 23247855
N-[(4-bromopyrazol-1-yl)methyl]-N-methylethanamine
CID 130734627

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-diethoxyethyl)pyrazole?
The IUPAC name of 4-bromo-1-(2,2-diethoxyethyl)pyrazole (CID 19616899) is 4-bromo-1-(2,2-diethoxyethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(2,2-diethoxyethyl)pyrazole?
The canonical SMILES for 4-bromo-1-(2,2-diethoxyethyl)pyrazole is CCOC(Cn1cc(Br)cn1)OCC.
What is the InChIKey of 4-bromo-1-(2,2-diethoxyethyl)pyrazole?
The InChIKey is SJEKPJLQKVGRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O2/c1-3-13-9(14-4-2)7-12-6-8(10)5-11-12/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 4-bromo-1-(2,2-diethoxyethyl)pyrazole?
4-bromo-1-(2,2-diethoxyethyl)pyrazole has a molecular weight of 263.13 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-diethoxyethyl)pyrazole is sourced from PubChem (CID 19616899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).