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

C15H12BrN5O4 — CID 19543295

IUPAC(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cn1
InChIInChI=1S/C15H12BrN5O4/c1-19-7-10(6-17-19)14(22)5-4-11-2-3-12(25-11)8-20-9-13(16)15(18-20)21(23)24/h2-7,9H,8H2,1H3/b5-4+
InChIKeyDPSLETAGCRJYNW-SNAWJCMRSA-N
MW406.20 g/mol
LogP2.82
Rot. Bonds6

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

(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543295) has the molecular formula C15H12BrN5O4 and a molecular weight of 406.20 g/mol. Its IUPAC name is (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543295
Molecular FormulaC15H12BrN5O4
Molecular Weight406.20 g/mol
Exact Mass405.01
IUPAC Name(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(C(=O)/C=C/c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cn1
InChIInChI=1S/C15H12BrN5O4/c1-19-7-10(6-17-19)14(22)5-4-11-2-3-12(25-11)8-20-9-13(16)15(18-20)21(23)24/h2-7,9H,8H2,1H3/b5-4+
InChIKeyDPSLETAGCRJYNW-SNAWJCMRSA-N
XLogP2.82
TPSA108.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 52.82
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)-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-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-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550795
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
CID 19554940
(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-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566791
3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-1-amine
CID 170878751
(E)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
CID 19555026
(E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560870
(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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556538

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cn1cc(C(=O)/C=C/c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)cn1.
What is the InChIKey of (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is DPSLETAGCRJYNW-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H12BrN5O4/c1-19-7-10(6-17-19)14(22)5-4-11-2-3-12(25-11)8-20-9-13(16)15(18-20)21(23)24/h2-7,9H,8H2,1H3/b5-4+.
What are the key properties of (E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 406.20 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).