5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole

C14H17BrN2O — CID 117232753

IUPAC5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole
SMILESCC(C)(C)Cn1ncc(Oc2ccccc2)c1Br
InChIInChI=1S/C14H17BrN2O/c1-14(2,3)10-17-13(15)12(9-16-17)18-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyVSBOSHSIRWDTNM-UHFFFAOYSA-N
MW309.21 g/mol
LogP4.48
Rot. Bonds3

About 5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole

5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole (PubChem CID 117232753) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole.

Molecular Properties

Compound Name5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole
PubChem CID117232753
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole
SMILESCC(C)(C)Cn1ncc(Oc2ccccc2)c1Br
InChIInChI=1S/C14H17BrN2O/c1-14(2,3)10-17-13(15)12(9-16-17)18-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyVSBOSHSIRWDTNM-UHFFFAOYSA-N
XLogP4.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole
CID 117231699
4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-ol;4-bromo-1-(2,2-dimethylpropyl)-5-phenoxybenzotriazole;phenylboronic acid
CID 158639587
1-(3,3-dimethylbutyl)-2-phenoxybenzene
CID 158619324
1-benzyl-4-phenoxypyrazole-5-carboxylic acid
CID 117232582
5-bromo-1-(oxolan-3-yl)-4-phenoxypyrazole
CID 117231769
5-bromo-4-phenoxy-1-pyrrolidin-3-ylpyrazole
CID 117231772
1-(2,2-dimethylpropyl)-4-[4-phenoxy-2,6-di(propan-2-yl)phenyl]tetrazole-5-thione
CID 19884276
2-(2,2-dimethylpropyl)phthalazin-1-one
CID 122497308
1-[2-(5-chloro-4-phenoxypyrazol-1-yl)ethyl]piperidine
CID 117233203
1-bromo-2-ethyl-5-methoxy-4-phenoxybenzene
CID 168868572
1-[(3-methylphenyl)methyl]-4-phenoxypyrazole-5-carboxylic acid
CID 117232583
1-phenoxy-2-[2-(2-phenoxyphenyl)propan-2-yl]benzene
CID 19890139

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole?
The IUPAC name of 5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole (CID 117232753) is 5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole.
What is the SMILES notation for 5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole?
The canonical SMILES for 5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole is CC(C)(C)Cn1ncc(Oc2ccccc2)c1Br.
What is the InChIKey of 5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole?
The InChIKey is VSBOSHSIRWDTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-14(2,3)10-17-13(15)12(9-16-17)18-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3.
What are the key properties of 5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole?
5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole has a molecular weight of 309.21 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole is sourced from PubChem (CID 117232753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).