1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide

C22H18N4O2 — CID 44581795

IUPAC1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccco1)c1cc(-c2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C22H18N4O2/c27-22(24-23-15-19-12-7-13-28-19)21-14-20(18-10-5-2-6-11-18)25-26(21)16-17-8-3-1-4-9-17/h1-15H,16H2,(H,24,27)/b23-15+
InChIKeyUJILOTMGRVGOCT-HZHRSRAPSA-N
MW370.41 g/mol
LogP3.96
Rot. Bonds6

About 1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide

1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide (PubChem CID 44581795) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide
PubChem CID44581795
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccco1)c1cc(-c2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C22H18N4O2/c27-22(24-23-15-19-12-7-13-28-19)21-14-20(18-10-5-2-6-11-18)25-26(21)16-17-8-3-1-4-9-17/h1-15H,16H2,(H,24,27)/b23-15+
InChIKeyUJILOTMGRVGOCT-HZHRSRAPSA-N
XLogP3.96
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
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 1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide (CID 44581795) is 1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide is O=C(N/N=C/c1ccco1)c1cc(-c2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide?
The InChIKey is UJILOTMGRVGOCT-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H18N4O2/c27-22(24-23-15-19-12-7-13-28-19)21-14-20(18-10-5-2-6-11-18)25-26(21)16-17-8-3-1-4-9-17/h1-15H,16H2,(H,24,27)/b23-15+.
What are the key properties of 1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide?
1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(E)-furan-2-ylmethylideneamino]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 44581795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).