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

C13H13N5O6 — CID 19283020

IUPAC(E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H13N5O6/c1-9-8-11(17(20)21)15-16(9)7-6-14-12(19)4-2-10-3-5-13(24-10)18(22)23/h2-5,8H,6-7H2,1H3,(H,14,19)/b4-2+
InChIKeyIALKWADTSPPZBM-DUXPYHPUSA-N
MW335.28 g/mol
LogP1.43
Rot. Bonds7

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

(E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 19283020) has the molecular formula C13H13N5O6 and a molecular weight of 335.28 g/mol. Its IUPAC name is (E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID19283020
Molecular FormulaC13H13N5O6
Molecular Weight335.28 g/mol
Exact Mass335.09
IUPAC Name(E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H13N5O6/c1-9-8-11(17(20)21)15-16(9)7-6-14-12(19)4-2-10-3-5-13(24-10)18(22)23/h2-5,8H,6-7H2,1H3,(H,14,19)/b4-2+
InChIKeyIALKWADTSPPZBM-DUXPYHPUSA-N
XLogP1.43
TPSA146.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.43
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)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19281917
(E)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19292693
(Z)-3-[4-(difluoromethoxy)phenyl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]prop-2-enamide
CID 19283189
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9085952
(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19330216
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9080802
(E)-N-[2-(4-methoxyphenoxy)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8935851
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8531519
N-[2-[4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 3145567

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 19283020) is (E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is IALKWADTSPPZBM-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H13N5O6/c1-9-8-11(17(20)21)15-16(9)7-6-14-12(19)4-2-10-3-5-13(24-10)18(22)23/h2-5,8H,6-7H2,1H3,(H,14,19)/b4-2+.
What are the key properties of (E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 335.28 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 19283020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).