(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone

C17H14Br2N2O3 — CID 1002672

IUPAC(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone
SMILESCc1nn(C(=O)c2ccc(COc3ccccc3Br)o2)c(C)c1Br
InChIInChI=1S/C17H14Br2N2O3/c1-10-16(19)11(2)21(20-10)17(22)15-8-7-12(24-15)9-23-14-6-4-3-5-13(14)18/h3-8H,9H2,1-2H3
InChIKeyIBVWQCUXIIJBDI-UHFFFAOYSA-N
MW454.12 g/mol
LogP4.89
Rot. Bonds4

About (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone

(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone (PubChem CID 1002672) has the molecular formula C17H14Br2N2O3 and a molecular weight of 454.12 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone
PubChem CID1002672
Molecular FormulaC17H14Br2N2O3
Molecular Weight454.12 g/mol
Exact Mass451.94
IUPAC Name(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone
SMILESCc1nn(C(=O)c2ccc(COc3ccccc3Br)o2)c(C)c1Br
InChIInChI=1S/C17H14Br2N2O3/c1-10-16(19)11(2)21(20-10)17(22)15-8-7-12(24-15)9-23-14-6-4-3-5-13(14)18/h3-8H,9H2,1-2H3
InChIKeyIBVWQCUXIIJBDI-UHFFFAOYSA-N
XLogP4.89
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.12
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone (CID 1002672) is (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone is Cc1nn(C(=O)c2ccc(COc3ccccc3Br)o2)c(C)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is IBVWQCUXIIJBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N2O3/c1-10-16(19)11(2)21(20-10)17(22)15-8-7-12(24-15)9-23-14-6-4-3-5-13(14)18/h3-8H,9H2,1-2H3.
What are the key properties of (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone?
(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 454.12 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-bromophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 1002672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).