(E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide

C18H20N4O3 — CID 90613842

IUPAC(E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1ncc2c1CCCC2
InChIInChI=1S/C18H20N4O3/c23-18(10-7-14-5-8-16(9-6-14)22(24)25)19-11-12-21-17-4-2-1-3-15(17)13-20-21/h5-10,13H,1-4,11-12H2,(H,19,23)/b10-7+
InChIKeyRINCEKRVSWJGDR-JXMROGBWSA-N
MW340.38 g/mol
LogP2.50
Rot. Bonds6

About (E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide

(E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide (PubChem CID 90613842) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide
PubChem CID90613842
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1ncc2c1CCCC2
InChIInChI=1S/C18H20N4O3/c23-18(10-7-14-5-8-16(9-6-14)22(24)25)19-11-12-21-17-4-2-1-3-15(17)13-20-21/h5-10,13H,1-4,11-12H2,(H,19,23)/b10-7+
InChIKeyRINCEKRVSWJGDR-JXMROGBWSA-N
XLogP2.50
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
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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Related Compounds

(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide
CID 122277337
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
(Z)-3-(4-nitrophenyl)-N-[2-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92966725
(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 122277976
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
2-methyl-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide
CID 90613700
(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 96567120
N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 73339641
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide (CID 90613842) is (E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1ncc2c1CCCC2.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is RINCEKRVSWJGDR-JXMROGBWSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-18(10-7-14-5-8-16(9-6-14)22(24)25)19-11-12-21-17-4-2-1-3-15(17)13-20-21/h5-10,13H,1-4,11-12H2,(H,19,23)/b10-7+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 340.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 90613842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).