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

C18H14BrN3O5 — CID 19567007

IUPAC(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C18H14BrN3O5/c1-26-17-5-3-2-4-14(17)16(23)9-8-12-6-7-13(27-12)10-21-11-15(19)18(20-21)22(24)25/h2-9,11H,10H2,1H3/b9-8+
InChIKeyHRRACIVXYCVETI-CMDGGOBGSA-N
MW432.23 g/mol
LogP4.10
Rot. Bonds7

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

(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 19567007) has the molecular formula C18H14BrN3O5 and a molecular weight of 432.23 g/mol. Its IUPAC name is (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID19567007
Molecular FormulaC18H14BrN3O5
Molecular Weight432.23 g/mol
Exact Mass431.01
IUPAC Name(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C(=O)/C=C/c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C18H14BrN3O5/c1-26-17-5-3-2-4-14(17)16(23)9-8-12-6-7-13(27-12)10-21-11-15(19)18(20-21)22(24)25/h2-9,11H,10H2,1H3/b9-8+
InChIKeyHRRACIVXYCVETI-CMDGGOBGSA-N
XLogP4.10
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 54.10
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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Related Compounds

(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544708
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568796
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543295
(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19568992
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566791
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 19465272
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
CID 19554940
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 19465114
3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine
CID 170878751
methyl 2-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]acetate
CID 19465211
(5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546659
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one (CID 19567007) is (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1C(=O)/C=C/c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1.
What is the InChIKey of (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is HRRACIVXYCVETI-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14BrN3O5/c1-26-17-5-3-2-4-14(17)16(23)9-8-12-6-7-13(27-12)10-21-11-15(19)18(20-21)22(24)25/h2-9,11H,10H2,1H3/b9-8+.
What are the key properties of (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one?
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 432.23 g/mol, XLogP of 4.10, 7 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-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19567007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).