4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole

C14H11BrN2O — CID 168528396

IUPAC4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole
SMILESCn1cc(Br)c(-c2cccc(-c3ccco3)c2)n1
InChIInChI=1S/C14H11BrN2O/c1-17-9-12(15)14(16-17)11-5-2-4-10(8-11)13-6-3-7-18-13/h2-9H,1H3
InChIKeyCWILLJFPXDKGFC-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.11
Rot. Bonds2

About 4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole

4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole (PubChem CID 168528396) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole
PubChem CID168528396
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole
SMILESCn1cc(Br)c(-c2cccc(-c3ccco3)c2)n1
InChIInChI=1S/C14H11BrN2O/c1-17-9-12(15)14(16-17)11-5-2-4-10(8-11)13-6-3-7-18-13/h2-9H,1H3
InChIKeyCWILLJFPXDKGFC-UHFFFAOYSA-N
XLogP4.11
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile
CID 168545117
3-(4-bromo-1-methylpyrazol-3-yl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168580875
N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide
CID 23283882
N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 15896225
bis[3-(furan-2-yl)phenyl]diazene
CID 10519323
4-bromo-1-methyl-3-[3-(7-propan-2-ylsulfonylheptyl)phenyl]pyrazole
CID 160999249
N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2-(3-fluorophenyl)acetamide
CID 22594939
3-[[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylate
CID 7189324
N-[3-(4-bromo-1-methylpyrazol-3-yl)anilino]-N-(2-methylphenyl)formamide
CID 87458565
ethane;2-phenylfuran
CID 143157762
dimethyl 3-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635664
5-[3-(furan-2-yl)phenyl]-2H-triazole-4-carboxamide
CID 169402380

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole?
The IUPAC name of 4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole (CID 168528396) is 4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole.
What is the SMILES notation for 4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole?
The canonical SMILES for 4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole is Cn1cc(Br)c(-c2cccc(-c3ccco3)c2)n1.
What is the InChIKey of 4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole?
The InChIKey is CWILLJFPXDKGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-17-9-12(15)14(16-17)11-5-2-4-10(8-11)13-6-3-7-18-13/h2-9H,1H3.
What are the key properties of 4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole?
4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole has a molecular weight of 303.16 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[3-(furan-2-yl)phenyl]-1-methylpyrazole is sourced from PubChem (CID 168528396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).