(E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

C17H20N4O3 — CID 897164

IUPAC(E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCCn1cc(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1
InChIInChI=1S/C17H20N4O3/c1-4-20-12-15(13(2)18-20)11-19(3)17(22)10-7-14-5-8-16(9-6-14)21(23)24/h5-10,12H,4,11H2,1-3H3/b10-7+
InChIKeyIOPONBAIRFWHHC-JXMROGBWSA-N
MW328.37 g/mol
LogP2.79
Rot. Bonds6

About (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 897164) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
PubChem CID897164
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCCn1cc(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1
InChIInChI=1S/C17H20N4O3/c1-4-20-12-15(13(2)18-20)11-19(3)17(22)10-7-14-5-8-16(9-6-14)21(23)24/h5-10,12H,4,11H2,1-3H3/b10-7+
InChIKeyIOPONBAIRFWHHC-JXMROGBWSA-N
XLogP2.79
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (CID 897164) is (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is CCn1cc(CN(C)C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)n1.
What is the InChIKey of (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is IOPONBAIRFWHHC-JXMROGBWSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-20-12-15(13(2)18-20)11-19(3)17(22)10-7-14-5-8-16(9-6-14)21(23)24/h5-10,12H,4,11H2,1-3H3/b10-7+.
What are the key properties of (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 328.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 897164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).