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

C22H16N4O5 — CID 3404959

IUPACN-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)c1ccccc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C22H16N4O5/c27-21(15-6-2-1-3-7-15)18-8-4-5-9-19(18)24-22(28)20-11-10-17(31-20)14-25-13-16(12-23-25)26(29)30/h1-13H,14H2,(H,24,28)
InChIKeySKIXCWFXFCNFGX-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.92
Rot. Bonds7

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

N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 3404959) has the molecular formula C22H16N4O5 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID3404959
Molecular FormulaC22H16N4O5
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC NameN-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)c1ccccc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C22H16N4O5/c27-21(15-6-2-1-3-7-15)18-8-4-5-9-19(18)24-22(28)20-11-10-17(31-20)14-25-13-16(12-23-25)26(29)30/h1-13H,14H2,(H,24,28)
InChIKeySKIXCWFXFCNFGX-UHFFFAOYSA-N
XLogP3.92
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459182
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5080991
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459133
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460890
N-[1-[4-[(2-methylbenzoyl)amino]phenyl]ethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 1020987
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460961
N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460970
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460915
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460858
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 6341777
5-[(4-nitropyrazol-1-yl)methyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 1225400
[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928816

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 3404959) is N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is SKIXCWFXFCNFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5/c27-21(15-6-2-1-3-7-15)18-8-4-5-9-19(18)24-22(28)20-11-10-17(31-20)14-25-13-16(12-23-25)26(29)30/h1-13H,14H2,(H,24,28).
What are the key properties of N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 416.39 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 3404959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).