4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole

C13H14Br2N2O — CID 107089280

IUPAC4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(Oc2cc(Br)ccc2CBr)cn1
InChIInChI=1S/C13H14Br2N2O/c1-9(2)17-8-12(7-16-17)18-13-5-11(15)4-3-10(13)6-14/h3-5,7-9H,6H2,1-2H3
InChIKeyWRMJYPXXCJOZTN-UHFFFAOYSA-N
MW374.08 g/mol
LogP4.91
Rot. Bonds4

About 4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole

4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole (PubChem CID 107089280) has the molecular formula C13H14Br2N2O and a molecular weight of 374.08 g/mol. Its IUPAC name is 4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
PubChem CID107089280
Molecular FormulaC13H14Br2N2O
Molecular Weight374.08 g/mol
Exact Mass371.95
IUPAC Name4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(Oc2cc(Br)ccc2CBr)cn1
InChIInChI=1S/C13H14Br2N2O/c1-9(2)17-8-12(7-16-17)18-13-5-11(15)4-3-10(13)6-14/h3-5,7-9H,6H2,1-2H3
InChIKeyWRMJYPXXCJOZTN-UHFFFAOYSA-N
XLogP4.91
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methyl]cyclopropanamine
CID 116802340
4-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxyaniline
CID 116800549
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzonitrile
CID 114891103
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
CID 114892301
[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanamine
CID 116800206
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanamine
CID 104893574
(1R)-1-[3-bromo-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanol
CID 104893650
4-[2-(bromomethyl)-6-chlorophenoxy]-1-propan-2-ylpyrazole
CID 114068060
4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole
CID 114382712
N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 116793140
4-bromo-1-(bromomethyl)-2-(4-fluorophenoxy)benzene
CID 107087063
N-[[6-methyl-4-(1-propan-2-ylpyrazol-4-yl)oxy-3-pyridinyl]methyl]cyclopropanamine
CID 116803040

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole?
The IUPAC name of 4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole (CID 107089280) is 4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole?
The canonical SMILES for 4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole is CC(C)n1cc(Oc2cc(Br)ccc2CBr)cn1.
What is the InChIKey of 4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole?
The InChIKey is WRMJYPXXCJOZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O/c1-9(2)17-8-12(7-16-17)18-13-5-11(15)4-3-10(13)6-14/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole?
4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole has a molecular weight of 374.08 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole is sourced from PubChem (CID 107089280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).