N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C17H13N5O6 — CID 6874801

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C17H13N5O6/c23-17(20-18-6-11-1-3-14-16(5-11)27-10-26-14)15-4-2-13(28-15)9-21-8-12(7-19-21)22(24)25/h1-8H,9-10H2,(H,20,23)/b18-6+
InChIKeyWILZNWWEBADQDB-NGYBGAFCSA-N
MW383.32 g/mol
LogP1.93
Rot. Bonds6

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 6874801) has the molecular formula C17H13N5O6 and a molecular weight of 383.32 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID6874801
Molecular FormulaC17H13N5O6
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C17H13N5O6/c23-17(20-18-6-11-1-3-14-16(5-11)27-10-26-14)15-4-2-13(28-15)9-21-8-12(7-19-21)22(24)25/h1-8H,9-10H2,(H,20,23)/b18-6+
InChIKeyWILZNWWEBADQDB-NGYBGAFCSA-N
XLogP1.93
TPSA134.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 6874801) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is WILZNWWEBADQDB-NGYBGAFCSA-N. The full InChI is InChI=1S/C17H13N5O6/c23-17(20-18-6-11-1-3-14-16(5-11)27-10-26-14)15-4-2-13(28-15)9-21-8-12(7-19-21)22(24)25/h1-8H,9-10H2,(H,20,23)/b18-6+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 383.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 6874801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).