5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide

C18H17N5O7 — CID 19574729

IUPAC5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)NCCn3cc([N+](=O)[O-])cn3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O7/c1-12-2-4-16(15(8-12)23(27)28)29-11-14-3-5-17(30-14)18(24)19-6-7-21-10-13(9-20-21)22(25)26/h2-5,8-10H,6-7,11H2,1H3,(H,19,24)
InChIKeyJUXUZZOZWHKADB-UHFFFAOYSA-N
MW415.36 g/mol
LogP2.61
Rot. Bonds9

About 5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide

5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide (PubChem CID 19574729) has the molecular formula C18H17N5O7 and a molecular weight of 415.36 g/mol. Its IUPAC name is 5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
PubChem CID19574729
Molecular FormulaC18H17N5O7
Molecular Weight415.36 g/mol
Exact Mass415.11
IUPAC Name5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
SMILESCc1ccc(OCc2ccc(C(=O)NCCn3cc([N+](=O)[O-])cn3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O7/c1-12-2-4-16(15(8-12)23(27)28)29-11-14-3-5-17(30-14)18(24)19-6-7-21-10-13(9-20-21)22(25)26/h2-5,8-10H,6-7,11H2,1H3,(H,19,24)
InChIKeyJUXUZZOZWHKADB-UHFFFAOYSA-N
XLogP2.61
TPSA155.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461349
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19281797
5-[(4-methyl-2-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]furan-2-carboxamide
CID 19292533
5-(naphthalen-1-yloxymethyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19574689
N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19281788
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
CID 19461255
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19340511
N-[2-(4-chloropyrazol-1-yl)ethyl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19283360
N-[(4-fluorophenyl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461206
N-[(1-ethylpyrazol-3-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19331052
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)furan-2-carboxamide
CID 19393403
N-(furan-2-ylmethyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461282

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide (CID 19574729) is 5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide is Cc1ccc(OCc2ccc(C(=O)NCCn3cc([N+](=O)[O-])cn3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
The InChIKey is JUXUZZOZWHKADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O7/c1-12-2-4-16(15(8-12)23(27)28)29-11-14-3-5-17(30-14)18(24)19-6-7-21-10-13(9-20-21)22(25)26/h2-5,8-10H,6-7,11H2,1H3,(H,19,24).
What are the key properties of 5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide?
5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide has a molecular weight of 415.36 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 19574729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).