1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone

C10H9BrN2O2 — CID 130638091

IUPAC1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2ccc(Br)o2)c1
InChIInChI=1S/C10H9BrN2O2/c1-7(14)8-4-12-13(5-8)6-9-2-3-10(11)15-9/h2-5H,6H2,1H3
InChIKeyDVVRFYDHPWGPNF-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.49
Rot. Bonds3

About 1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone

1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone (PubChem CID 130638091) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone
PubChem CID130638091
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2ccc(Br)o2)c1
InChIInChI=1S/C10H9BrN2O2/c1-7(14)8-4-12-13(5-8)6-9-2-3-10(11)15-9/h2-5H,6H2,1H3
InChIKeyDVVRFYDHPWGPNF-UHFFFAOYSA-N
XLogP2.49
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone (CID 130638091) is 1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(Cc2ccc(Br)o2)c1.
What is the InChIKey of 1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone?
The InChIKey is DVVRFYDHPWGPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-7(14)8-4-12-13(5-8)6-9-2-3-10(11)15-9/h2-5H,6H2,1H3.
What are the key properties of 1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone?
1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone has a molecular weight of 269.10 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 130638091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).