(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

C21H19ClN4O5 — CID 19541534

IUPAC(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H19ClN4O5/c22-19-14-25(23-21(19)26(28)29)13-18-6-5-17(31-18)7-8-20(27)15-1-3-16(4-2-15)24-9-11-30-12-10-24/h1-8,14H,9-13H2/b8-7+
InChIKeyQSUOFMAOOVSSIS-BQYQJAHWSA-N
MW442.86 g/mol
LogP3.82
Rot. Bonds7

About (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one

(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one (PubChem CID 19541534) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
PubChem CID19541534
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC Name(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H19ClN4O5/c22-19-14-25(23-21(19)26(28)29)13-18-6-5-17(31-18)7-8-20(27)15-1-3-16(4-2-15)24-9-11-30-12-10-24/h1-8,14H,9-13H2/b8-7+
InChIKeyQSUOFMAOOVSSIS-BQYQJAHWSA-N
XLogP3.82
TPSA103.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
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-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-pyridin-3-ylprop-2-en-1-one
CID 19554940
(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-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566791
4-[3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propyl]morpholine
CID 170871258
(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)-1-(3,4-dichlorophenyl)-3-[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19570867
(E)-3-[5-[(3-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541517
2-[[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]propanedinitrile
CID 4767361
1-(4-morpholin-4-ylphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4559641
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541521

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
The InChIKey is QSUOFMAOOVSSIS-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c22-19-14-25(23-21(19)26(28)29)13-18-6-5-17(31-18)7-8-20(27)15-1-3-16(4-2-15)24-9-11-30-12-10-24/h1-8,14H,9-13H2/b8-7+.
What are the key properties of (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one?
(E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one has a molecular weight of 442.86 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19541534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).