N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C17H14N4O — CID 6867023

IUPACN-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H14N4O/c22-17(21-18-12-13-7-3-1-4-8-13)16-11-15(19-20-16)14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22)/b18-12+
InChIKeyHSDVCEWEQSYSJL-LDADJPATSA-N
MW290.33 g/mol
LogP2.84
Rot. Bonds4

About N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 6867023) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID6867023
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC NameN-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccc1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C17H14N4O/c22-17(21-18-12-13-7-3-1-4-8-13)16-11-15(19-20-16)14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22)/b18-12+
InChIKeyHSDVCEWEQSYSJL-LDADJPATSA-N
XLogP2.84
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 6867023) is N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccccc1)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is HSDVCEWEQSYSJL-LDADJPATSA-N. The full InChI is InChI=1S/C17H14N4O/c22-17(21-18-12-13-7-3-1-4-8-13)16-11-15(19-20-16)14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22)/b18-12+.
What are the key properties of N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 290.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6867023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).