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

C17H14N4O6 — CID 19459133

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C17H14N4O6/c22-17(19-11-1-3-14-16(7-11)26-6-5-25-14)15-4-2-13(27-15)10-20-9-12(8-18-20)21(23)24/h1-4,7-9H,5-6,10H2,(H,19,22)
InChIKeyGXCLZLZUKBGQNA-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.46
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19459133) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID19459133
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C17H14N4O6/c22-17(19-11-1-3-14-16(7-11)26-6-5-25-14)15-4-2-13(27-15)10-20-9-12(8-18-20)21(23)24/h1-4,7-9H,5-6,10H2,(H,19,22)
InChIKeyGXCLZLZUKBGQNA-UHFFFAOYSA-N
XLogP2.46
TPSA121.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.46
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-nitropyrazol-1-yl)acetamide
CID 5047489
N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459182
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460913
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460961
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460915
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5080991
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 19461798
N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 3404959
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 135533634
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460858
N,N-dicyclohexyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19575313
5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19460940

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 19459133) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is GXCLZLZUKBGQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6/c22-17(19-11-1-3-14-16(7-11)26-6-5-25-14)15-4-2-13(27-15)10-20-9-12(8-18-20)21(23)24/h1-4,7-9H,5-6,10H2,(H,19,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 370.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19459133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).