5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole

C12H11BrF2N2O — CID 58020269

IUPAC5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole
SMILESCn1nccc1Cc1ccc(OC(F)F)c(Br)c1
InChIInChI=1S/C12H11BrF2N2O/c1-17-9(4-5-16-17)6-8-2-3-11(10(13)7-8)18-12(14)15/h2-5,7,12H,6H2,1H3
InChIKeyACSOXODXOYZOJH-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.37
Rot. Bonds4

About 5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole

5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole (PubChem CID 58020269) has the molecular formula C12H11BrF2N2O and a molecular weight of 317.13 g/mol. Its IUPAC name is 5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole
PubChem CID58020269
Molecular FormulaC12H11BrF2N2O
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole
SMILESCn1nccc1Cc1ccc(OC(F)F)c(Br)c1
InChIInChI=1S/C12H11BrF2N2O/c1-17-9(4-5-16-17)6-8-2-3-11(10(13)7-8)18-12(14)15/h2-5,7,12H,6H2,1H3
InChIKeyACSOXODXOYZOJH-UHFFFAOYSA-N
XLogP3.37
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Butoxy-phenyl)-1-methyl-1H-pyrazole
CID 11195591
5-(2-Methoxyphenyl)-1-methyl-1H-pyrazole
CID 21722232
3-(4-Butoxyphenyl)-1-methylpyrazole
CID 11229979
1-(4-Methoxy-benzyl)-3-methyl-1h-pyrazole
CID 21628284
1-[2-(4-Methoxyphenyl)ethyl]-5-methylpyrazole
CID 381041
3-(5-Bromo-2-methoxyphenyl)-1-phenylpyrazole
CID 155516819
1-Benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole
CID 155517362
3-(5-Bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole
CID 155568079
5-Butyl-1-[(4-methoxyphenyl)methyl]pyrazole
CID 10083201
5-(4-Methoxyphenyl)-1-methyl-1H-pyrazole
CID 12581091
5-(2-Bromo-4-fluorophenyl)-1-(4-methoxyphenyl)pyrazole
CID 44632830
4-Bromo-3-(4-methoxyphenyl)-1-methyl-5-phenylpyrazole
CID 101795974

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole?
The IUPAC name of 5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole (CID 58020269) is 5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole.
What is the SMILES notation for 5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole?
The canonical SMILES for 5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole is Cn1nccc1Cc1ccc(OC(F)F)c(Br)c1.
What is the InChIKey of 5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole?
The InChIKey is ACSOXODXOYZOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O/c1-17-9(4-5-16-17)6-8-2-3-11(10(13)7-8)18-12(14)15/h2-5,7,12H,6H2,1H3.
What are the key properties of 5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole?
5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole has a molecular weight of 317.13 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole is sourced from PubChem (CID 58020269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).