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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Related Compounds

7-methoxy-4,4-dimethyl-1-phenylchromeno[3,4-d]pyrazole
CID 24813149
N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride
CID 90675209
3-tert-butyl-8-methoxy-5,5-dimethylchromeno[4,3-c]pyridazine
CID 59774480
2,2-dibromo-6-methoxy-1-benzofuran-3-one
CID 5325532
4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile
CID 139221224
7-methoxy-2,2-dimethylchromene-4-carbaldehyde
CID 11042200
3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one
CID 70492081
5-methoxy-9,9-dimethyl-8-oxa-11,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,10,12(17),13,15-octaene
CID 15627316
3,7-dimethoxy-2,2-dimethylchromene
CID 70516159
7-methoxy-1'-methyl-4-phenylspiro[chromene-2,4'-piperidine]
CID 18770964
1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CID 3069186
5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 19833354

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).