N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

C17H11F5N4O5 — CID 19281788

IUPACN-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1
InChIInChI=1S/C17H11F5N4O5/c18-11-12(19)14(21)16(15(22)13(11)20)30-7-9-1-2-10(31-9)17(27)23-3-4-25-6-8(5-24-25)26(28)29/h1-2,5-6H,3-4,7H2,(H,23,27)
InChIKeyGHXXLNQZUSVRNN-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.09
Rot. Bonds8

About N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19281788) has the molecular formula C17H11F5N4O5 and a molecular weight of 446.29 g/mol. Its IUPAC name is N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
PubChem CID19281788
Molecular FormulaC17H11F5N4O5
Molecular Weight446.29 g/mol
Exact Mass446.06
IUPAC NameN-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
SMILESO=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1
InChIInChI=1S/C17H11F5N4O5/c18-11-12(19)14(21)16(15(22)13(11)20)30-7-9-1-2-10(31-9)17(27)23-3-4-25-6-8(5-24-25)26(28)29/h1-2,5-6H,3-4,7H2,(H,23,27)
InChIKeyGHXXLNQZUSVRNN-UHFFFAOYSA-N
XLogP3.09
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

5-(naphthalen-1-yloxymethyl)-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19574689
5-[(4-methyl-2-nitrophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19574729
5-[(4-bromo-2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19281797
N-(2-morpholin-4-ylethyl)-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461514
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19325807
N-[3-(4-methylpyrazol-1-yl)propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19328019
N-(3-pyrazol-1-ylpropyl)-5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carboxamide
CID 19332332
N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19297459
5-[(4-bromophenoxy)methyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]furan-2-carboxamide
CID 19283408
N-[2-(4-bromopyrazol-1-yl)ethyl]-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19282730
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19295513

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (CID 19281788) is N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is O=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1.
What is the InChIKey of N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is GHXXLNQZUSVRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N4O5/c18-11-12(19)14(21)16(15(22)13(11)20)30-7-9-1-2-10(31-9)17(27)23-3-4-25-6-8(5-24-25)26(28)29/h1-2,5-6H,3-4,7H2,(H,23,27).
What are the key properties of N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 446.29 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitropyrazol-1-yl)ethyl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19281788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).