1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole

C15H17BrN2O2 — CID 122678316

IUPAC1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole
SMILESCOc1ccc2c(c1)OC(C)(C)c1cnn(CCBr)c1-2
InChIInChI=1S/C15H17BrN2O2/c1-15(2)12-9-17-18(7-6-16)14(12)11-5-4-10(19-3)8-13(11)20-15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyJOTSHAINQGFQEC-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.58
Rot. Bonds3

About 1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole

1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole (PubChem CID 122678316) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole.

Molecular Properties

Compound Name1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole
PubChem CID122678316
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole
SMILESCOc1ccc2c(c1)OC(C)(C)c1cnn(CCBr)c1-2
InChIInChI=1S/C15H17BrN2O2/c1-15(2)12-9-17-18(7-6-16)14(12)11-5-4-10(19-3)8-13(11)20-15/h4-5,8-9H,6-7H2,1-3H3
InChIKeyJOTSHAINQGFQEC-UHFFFAOYSA-N
XLogP3.58
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole?
The IUPAC name of 1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole (CID 122678316) is 1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole.
What is the SMILES notation for 1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole?
The canonical SMILES for 1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole is COc1ccc2c(c1)OC(C)(C)c1cnn(CCBr)c1-2.
What is the InChIKey of 1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole?
The InChIKey is JOTSHAINQGFQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-15(2)12-9-17-18(7-6-16)14(12)11-5-4-10(19-3)8-13(11)20-15/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole?
1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole has a molecular weight of 337.22 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazole is sourced from PubChem (CID 122678316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).