(E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C21H20N6O4 — CID 121116516

IUPAC(E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O
InChIInChI=1S/C21H20N6O4/c28-19(10-5-15-3-6-18(7-4-15)27(30)31)23-12-13-25-21(29)26(17-8-9-17)20(24-25)16-2-1-11-22-14-16/h1-7,10-11,14,17H,8-9,12-13H2,(H,23,28)/b10-5+
InChIKeyWRXAZAQESZKKCR-BJMVGYQFSA-N
MW420.43 g/mol
LogP2.18
Rot. Bonds8

About (E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 121116516) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is (E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID121116516
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name(E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O
InChIInChI=1S/C21H20N6O4/c28-19(10-5-15-3-6-18(7-4-15)27(30)31)23-12-13-25-21(29)26(17-8-9-17)20(24-25)16-2-1-11-22-14-16/h1-7,10-11,14,17H,8-9,12-13H2,(H,23,28)/b10-5+
InChIKeyWRXAZAQESZKKCR-BJMVGYQFSA-N
XLogP2.18
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
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-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide
CID 121116468
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-5-nitrofuran-2-carboxamide
CID 121116520
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 121116419
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]furan-2-carboxamide
CID 121116503
(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 122277976
(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 90541708
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 121116463
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-4-ethoxybenzamide
CID 121116428
1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 121116601
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 121116474
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-ethoxybenzamide
CID 121116427
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 121116486

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 121116516) is (E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O.
What is the InChIKey of (E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is WRXAZAQESZKKCR-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H20N6O4/c28-19(10-5-15-3-6-18(7-4-15)27(30)31)23-12-13-25-21(29)26(17-8-9-17)20(24-25)16-2-1-11-22-14-16/h1-7,10-11,14,17H,8-9,12-13H2,(H,23,28)/b10-5+.
What are the key properties of (E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 420.43 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 121116516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).