5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide

C19H19N5O5 — CID 6873375

IUPAC5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1
InChIInChI=1S/C19H19N5O5/c1-2-9-28-16-5-3-14(4-6-16)10-20-22-19(25)18-8-7-17(29-18)13-23-12-15(11-21-23)24(26)27/h3-8,10-12H,2,9,13H2,1H3,(H,22,25)/b20-10+
InChIKeyPYLYPPNSOXKPDO-KEBDBYFISA-N
MW397.39 g/mol
LogP2.99
Rot. Bonds9

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

5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 6873375) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is 5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide
PubChem CID6873375
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESCCCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1
InChIInChI=1S/C19H19N5O5/c1-2-9-28-16-5-3-14(4-6-16)10-20-22-19(25)18-8-7-17(29-18)13-23-12-15(11-21-23)24(26)27/h3-8,10-12H,2,9,13H2,1H3,(H,22,25)/b20-10+
InChIKeyPYLYPPNSOXKPDO-KEBDBYFISA-N
XLogP2.99
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide (CID 6873375) is 5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide is CCCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1.
What is the InChIKey of 5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is PYLYPPNSOXKPDO-KEBDBYFISA-N. The full InChI is InChI=1S/C19H19N5O5/c1-2-9-28-16-5-3-14(4-6-16)10-20-22-19(25)18-8-7-17(29-18)13-23-12-15(11-21-23)24(26)27/h3-8,10-12H,2,9,13H2,1H3,(H,22,25)/b20-10+.
What are the key properties of 5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide?
5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitropyrazol-1-yl)methyl]-N-[(E)-(4-propoxyphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 6873375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).