(5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone

C12H8BrN3O2 — CID 112524566

IUPAC(5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone
SMILESNc1ccnn1C(=O)c1cc2ccc(Br)cc2o1
InChIInChI=1S/C12H8BrN3O2/c13-8-2-1-7-5-10(18-9(7)6-8)12(17)16-11(14)3-4-15-16/h1-6H,14H2
InChIKeyYXSGQMPZIKXVMO-UHFFFAOYSA-N
MW306.12 g/mol
LogP2.66
Rot. Bonds1

About (5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone

(5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone (PubChem CID 112524566) has the molecular formula C12H8BrN3O2 and a molecular weight of 306.12 g/mol. Its IUPAC name is (5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone
PubChem CID112524566
Molecular FormulaC12H8BrN3O2
Molecular Weight306.12 g/mol
Exact Mass304.98
IUPAC Name(5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone
SMILESNc1ccnn1C(=O)c1cc2ccc(Br)cc2o1
InChIInChI=1S/C12H8BrN3O2/c13-8-2-1-7-5-10(18-9(7)6-8)12(17)16-11(14)3-4-15-16/h1-6H,14H2
InChIKeyYXSGQMPZIKXVMO-UHFFFAOYSA-N
XLogP2.66
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone?
The IUPAC name of (5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone (CID 112524566) is (5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone?
The canonical SMILES for (5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone is Nc1ccnn1C(=O)c1cc2ccc(Br)cc2o1.
What is the InChIKey of (5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone?
The InChIKey is YXSGQMPZIKXVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2/c13-8-2-1-7-5-10(18-9(7)6-8)12(17)16-11(14)3-4-15-16/h1-6H,14H2.
What are the key properties of (5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone?
(5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone has a molecular weight of 306.12 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminopyrazol-1-yl)-(6-bromo-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 112524566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).