5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide

C18H15F3N4O6 — CID 19584575

IUPAC5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H15F3N4O6/c19-18(20,21)10-29-11-24-8-12(7-22-24)23-17(26)16-6-5-13(31-16)9-30-15-4-2-1-3-14(15)25(27)28/h1-8H,9-11H2,(H,23,26)
InChIKeyUMKPKSNSBHFEAJ-UHFFFAOYSA-N
MW440.33 g/mol
LogP3.75
Rot. Bonds9

About 5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide

5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19584575) has the molecular formula C18H15F3N4O6 and a molecular weight of 440.33 g/mol. Its IUPAC name is 5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
PubChem CID19584575
Molecular FormulaC18H15F3N4O6
Molecular Weight440.33 g/mol
Exact Mass440.09
IUPAC Name5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H15F3N4O6/c19-18(20,21)10-29-11-24-8-12(7-22-24)23-17(26)16-6-5-13(31-16)9-30-15-4-2-1-3-14(15)25(27)28/h1-8H,9-11H2,(H,23,26)
InChIKeyUMKPKSNSBHFEAJ-UHFFFAOYSA-N
XLogP3.75
TPSA121.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-fluorophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5002435
N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]-5-({2-nitro-4-methylphenoxy}methyl)-2-furamide
CID 4161838
5-({4-nitro-1H-pyrazol-1-yl}methyl)-N'-(4-propoxybenzylidene)-2-furohydrazide
CID 6873375
N-[(E)-(4-ethoxyphenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 6874448
N-(furan-2-ylmethyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 844754
N-(3-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 832012
5-({4-nitro-1H-pyrazol-1-yl}methyl)-N-(2-methylphenyl)-2-furamide
CID 1225356
N-[(4-fluorophenyl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5116013
N-(4-methoxybenzyl)-5-[(4-nitro-1H-pyrazol-1-yl)methyl]furan-2-carboxamide
CID 4147108
Methyl 5-[(4-nitro-1h-pyrazol-1-yl)methyl]-2-furoate
CID 3157344
5-[(2,4-difluorophenoxy)methyl]-N-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methylfuran-2-carboxamide
CID 4865151
N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 3690415

Frequently Asked Questions

What is the IUPAC name of 5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of 5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide (CID 19584575) is 5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide is O=C(Nc1cnn(COCC(F)(F)F)c1)c1ccc(COc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is UMKPKSNSBHFEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O6/c19-18(20,21)10-29-11-24-8-12(7-22-24)23-17(26)16-6-5-13(31-16)9-30-15-4-2-1-3-14(15)25(27)28/h1-8H,9-11H2,(H,23,26).
What are the key properties of 5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide?
5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 440.33 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-nitrophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19584575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).