(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one

C15H10BrN3O4S — CID 19544708

IUPAC(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1)c1cccs1
InChIInChI=1S/C15H10BrN3O4S/c16-12-9-18(17-15(12)19(21)22)8-11-4-3-10(23-11)5-6-13(20)14-2-1-7-24-14/h1-7,9H,8H2/b6-5+
InChIKeyXGLVEXFEYUQESX-AATRIKPKSA-N
MW408.23 g/mol
LogP4.15
Rot. Bonds6

About (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one

(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 19544708) has the molecular formula C15H10BrN3O4S and a molecular weight of 408.23 g/mol. Its IUPAC name is (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID19544708
Molecular FormulaC15H10BrN3O4S
Molecular Weight408.23 g/mol
Exact Mass406.96
IUPAC Name(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1)c1cccs1
InChIInChI=1S/C15H10BrN3O4S/c16-12-9-18(17-15(12)19(21)22)8-11-4-3-10(23-11)5-6-13(20)14-2-1-7-24-14/h1-7,9H,8H2/b6-5+
InChIKeyXGLVEXFEYUQESX-AATRIKPKSA-N
XLogP4.15
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 19544708) is (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1)c1cccs1.
What is the InChIKey of (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is XGLVEXFEYUQESX-AATRIKPKSA-N. The full InChI is InChI=1S/C15H10BrN3O4S/c16-12-9-18(17-15(12)19(21)22)8-11-4-3-10(23-11)5-6-13(20)14-2-1-7-24-14/h1-7,9H,8H2/b6-5+.
What are the key properties of (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 408.23 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19544708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).