5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide

C23H20ClN5O2 — CID 6886420

IUPAC5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(CNc2ccccc2)o1
InChIInChI=1S/C23H20ClN5O2/c1-16-20(22(24)29(28-16)18-10-6-3-7-11-18)15-26-27-23(30)21-13-12-19(31-21)14-25-17-8-4-2-5-9-17/h2-13,15,25H,14H2,1H3,(H,27,30)/b26-15+
InChIKeyAPJSLLZWXUEZSN-CVKSISIWSA-N
MW433.90 g/mol
LogP4.80
Rot. Bonds7

About 5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide

5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide (PubChem CID 6886420) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
PubChem CID6886420
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(CNc2ccccc2)o1
InChIInChI=1S/C23H20ClN5O2/c1-16-20(22(24)29(28-16)18-10-6-3-7-11-18)15-26-27-23(30)21-13-12-19(31-21)14-25-17-8-4-2-5-9-17/h2-13,15,25H,14H2,1H3,(H,27,30)/b26-15+
InChIKeyAPJSLLZWXUEZSN-CVKSISIWSA-N
XLogP4.80
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide (CID 6886420) is 5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(CNc2ccccc2)o1.
What is the InChIKey of 5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide?
The InChIKey is APJSLLZWXUEZSN-CVKSISIWSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-16-20(22(24)29(28-16)18-10-6-3-7-11-18)15-26-27-23(30)21-13-12-19(31-21)14-25-17-8-4-2-5-9-17/h2-13,15,25H,14H2,1H3,(H,27,30)/b26-15+.
What are the key properties of 5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide?
5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide has a molecular weight of 433.90 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethyl)-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 6886420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).