N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C17H15ClN4O2 — CID 6886398

IUPACN-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)n[nH]1
InChIInChI=1S/C17H15ClN4O2/c1-10-3-4-12(8-14(10)18)16-6-5-13(24-16)9-19-22-17(23)15-7-11(2)20-21-15/h3-9H,1-2H3,(H,20,21)(H,22,23)/b19-9+
InChIKeySRUUKOOSZFFAEC-DJKKODMXSA-N
MW342.79 g/mol
LogP3.70
Rot. Bonds4

About N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 6886398) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID6886398
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC NameN-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)n[nH]1
InChIInChI=1S/C17H15ClN4O2/c1-10-3-4-12(8-14(10)18)16-6-5-13(24-16)9-19-22-17(23)15-7-11(2)20-21-15/h3-9H,1-2H3,(H,20,21)(H,22,23)/b19-9+
InChIKeySRUUKOOSZFFAEC-DJKKODMXSA-N
XLogP3.70
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 6886398) is N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)n[nH]1.
What is the InChIKey of N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is SRUUKOOSZFFAEC-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-10-3-4-12(8-14(10)18)16-6-5-13(24-16)9-19-22-17(23)15-7-11(2)20-21-15/h3-9H,1-2H3,(H,20,21)(H,22,23)/b19-9+.
What are the key properties of N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 342.79 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6886398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).