N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

C23H20N4O3 — CID 6888444

IUPACN-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(COc2ccc(-c3cc(C(=O)N/N=C/c4ccco4)[nH]n3)cc2)cc1
InChIInChI=1S/C23H20N4O3/c1-16-4-6-17(7-5-16)15-30-19-10-8-18(9-11-19)21-13-22(26-25-21)23(28)27-24-14-20-3-2-12-29-20/h2-14H,15H2,1H3,(H,25,26)(H,27,28)/b24-14+
InChIKeyCQWRKKINUMRKBV-ZVHZXABRSA-N
MW400.44 g/mol
LogP4.32
Rot. Bonds7

About N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 6888444) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID6888444
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(COc2ccc(-c3cc(C(=O)N/N=C/c4ccco4)[nH]n3)cc2)cc1
InChIInChI=1S/C23H20N4O3/c1-16-4-6-17(7-5-16)15-30-19-10-8-18(9-11-19)21-13-22(26-25-21)23(28)27-24-14-20-3-2-12-29-20/h2-14H,15H2,1H3,(H,25,26)(H,27,28)/b24-14+
InChIKeyCQWRKKINUMRKBV-ZVHZXABRSA-N
XLogP4.32
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide (CID 6888444) is N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide is Cc1ccc(COc2ccc(-c3cc(C(=O)N/N=C/c4ccco4)[nH]n3)cc2)cc1.
What is the InChIKey of N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is CQWRKKINUMRKBV-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-16-4-6-17(7-5-16)15-30-19-10-8-18(9-11-19)21-13-22(26-25-21)23(28)27-24-14-20-3-2-12-29-20/h2-14H,15H2,1H3,(H,25,26)(H,27,28)/b24-14+.
What are the key properties of N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-furan-2-ylmethylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6888444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).