5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide

C18H16ClN5O6 — CID 135490288

IUPAC5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)ccc1O
InChIInChI=1S/C18H16ClN5O6/c1-10-16(19)17(24(27)28)22-23(10)9-12-4-6-14(30-12)18(26)21-20-8-11-3-5-13(25)15(7-11)29-2/h3-8,25H,9H2,1-2H3,(H,21,26)/b20-8-
InChIKeyCVJAEQNQXXNCHG-ZBKNUEDVSA-N
MW433.81 g/mol
LogP2.87
Rot. Bonds7

About 5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide

5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 135490288) has the molecular formula C18H16ClN5O6 and a molecular weight of 433.81 g/mol. Its IUPAC name is 5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide
PubChem CID135490288
Molecular FormulaC18H16ClN5O6
Molecular Weight433.81 g/mol
Exact Mass433.08
IUPAC Name5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)ccc1O
InChIInChI=1S/C18H16ClN5O6/c1-10-16(19)17(24(27)28)22-23(10)9-12-4-6-14(30-12)18(26)21-20-8-11-3-5-13(25)15(7-11)29-2/h3-8,25H,9H2,1-2H3,(H,21,26)/b20-8-
InChIKeyCVJAEQNQXXNCHG-ZBKNUEDVSA-N
XLogP2.87
TPSA145.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide (CID 135490288) is 5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide is COc1cc(/C=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)ccc1O.
What is the InChIKey of 5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is CVJAEQNQXXNCHG-ZBKNUEDVSA-N. The full InChI is InChI=1S/C18H16ClN5O6/c1-10-16(19)17(24(27)28)22-23(10)9-12-4-6-14(30-12)18(26)21-20-8-11-3-5-13(25)15(7-11)29-2/h3-8,25H,9H2,1-2H3,(H,21,26)/b20-8-.
What are the key properties of 5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide?
5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 433.81 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 135490288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).