(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide

C16H20N4O4 — CID 19456541

IUPAC(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCCn1nc(C)c(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C
InChIInChI=1S/C16H20N4O4/c1-5-19-12(3)14(11(2)17-19)10-18(4)15(21)8-6-13-7-9-16(24-13)20(22)23/h6-9H,5,10H2,1-4H3/b8-6+
InChIKeyRDZFHETYIPGWNH-SOFGYWHQSA-N
MW332.36 g/mol
LogP2.69
Rot. Bonds6

About (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide

(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 19456541) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID19456541
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCCn1nc(C)c(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C
InChIInChI=1S/C16H20N4O4/c1-5-19-12(3)14(11(2)17-19)10-18(4)15(21)8-6-13-7-9-16(24-13)20(22)23/h6-9H,5,10H2,1-4H3/b8-6+
InChIKeyRDZFHETYIPGWNH-SOFGYWHQSA-N
XLogP2.69
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19456559
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19454073
(E)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19281917
1-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitropyrazole-5-carboxamide
CID 19575550
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8531519
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19453921
(E)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19408066
(E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19283020
4-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 19454035
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 19331506
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethylpyrazole-3-carboxamide
CID 19575675
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzamide
CID 19454034

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 19456541) is (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide is CCn1nc(C)c(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C.
What is the InChIKey of (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is RDZFHETYIPGWNH-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-5-19-12(3)14(11(2)17-19)10-18(4)15(21)8-6-13-7-9-16(24-13)20(22)23/h6-9H,5,10H2,1-4H3/b8-6+.
What are the key properties of (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 332.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 19456541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).