4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole

C17H21BrN2O — CID 65157974

IUPAC4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole
SMILESCC1OC(C)C(C(Br)c2cnn(-c3ccccc3)c2)C1C
InChIInChI=1S/C17H21BrN2O/c1-11-12(2)21-13(3)16(11)17(18)14-9-19-20(10-14)15-7-5-4-6-8-15/h4-13,16-17H,1-3H3
InChIKeyFJTBQRUGXGZOBA-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.37
Rot. Bonds3

About 4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole

4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole (PubChem CID 65157974) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole
PubChem CID65157974
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole
SMILESCC1OC(C)C(C(Br)c2cnn(-c3ccccc3)c2)C1C
InChIInChI=1S/C17H21BrN2O/c1-11-12(2)21-13(3)16(11)17(18)14-9-19-20(10-14)15-7-5-4-6-8-15/h4-13,16-17H,1-3H3
InChIKeyFJTBQRUGXGZOBA-UHFFFAOYSA-N
XLogP4.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-1-phenylpyrazole
CID 66477141
4-[bromo(cyclopropyl)methyl]-1-phenylpyrazole
CID 61095952
4-[bromo(cyclobutyl)methyl]-1-phenylpyrazole
CID 61096953
(1-phenylpyrazol-4-yl)-(2,4,5-trimethyloxolan-3-yl)methanone
CID 65154774
4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole
CID 79211846
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
4-[bromo-(4-bromophenyl)methyl]-1-phenylpyrazole
CID 63441319
N,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43486000
4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole
CID 63441044
2,3-dimethyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]cyclopentan-1-amine
CID 81473453
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645
4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole
CID 61097557

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole?
The IUPAC name of 4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole (CID 65157974) is 4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole?
The canonical SMILES for 4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole is CC1OC(C)C(C(Br)c2cnn(-c3ccccc3)c2)C1C.
What is the InChIKey of 4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole?
The InChIKey is FJTBQRUGXGZOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-11-12(2)21-13(3)16(11)17(18)14-9-19-20(10-14)15-7-5-4-6-8-15/h4-13,16-17H,1-3H3.
What are the key properties of 4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole?
4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole has a molecular weight of 349.27 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2,4,5-trimethyloxolan-3-yl)methyl]-1-phenylpyrazole is sourced from PubChem (CID 65157974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).