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

C18H12BrN3O6 — CID 19568992

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12BrN3O6/c19-14-9-21(20-18(14)22(24)25)8-13-3-2-12(28-13)4-5-15(23)11-1-6-16-17(7-11)27-10-26-16/h1-7,9H,8,10H2/b5-4+
InChIKeyIDTFWPFXDGICBJ-SNAWJCMRSA-N
MW446.21 g/mol
LogP3.82
Rot. Bonds6

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

(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19568992) has the molecular formula C18H12BrN3O6 and a molecular weight of 446.21 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19568992
Molecular FormulaC18H12BrN3O6
Molecular Weight446.21 g/mol
Exact Mass444.99
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H12BrN3O6/c19-14-9-21(20-18(14)22(24)25)8-13-3-2-12(28-13)4-5-15(23)11-1-6-16-17(7-11)27-10-26-16/h1-7,9H,8,10H2/b5-4+
InChIKeyIDTFWPFXDGICBJ-SNAWJCMRSA-N
XLogP3.82
TPSA109.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543295
(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19568986
(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-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567007
(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
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541534
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
CID 19554940
(E)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19570867
3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine
CID 170878751
(E)-1-(4-fluorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19551271
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 6311565
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568796

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is IDTFWPFXDGICBJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H12BrN3O6/c19-14-9-21(20-18(14)22(24)25)8-13-3-2-12(28-13)4-5-15(23)11-1-6-16-17(7-11)27-10-26-16/h1-7,9H,8,10H2/b5-4+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 446.21 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19568992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).