5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide

C13H13N5O2 — CID 57391228

IUPAC5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide
SMILESCC(=O)Nc1[nH]ncc1C(=O)N/N=C/c1ccccc1
InChIInChI=1S/C13H13N5O2/c1-9(19)16-12-11(8-15-17-12)13(20)18-14-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,18,20)(H2,15,16,17,19)/b14-7+
InChIKeyRAGARYHBBUYIOG-VGOFMYFVSA-N
MW271.28 g/mol
LogP1.13
Rot. Bonds4

About 5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide

5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 57391228) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID57391228
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide
SMILESCC(=O)Nc1[nH]ncc1C(=O)N/N=C/c1ccccc1
InChIInChI=1S/C13H13N5O2/c1-9(19)16-12-11(8-15-17-12)13(20)18-14-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,18,20)(H2,15,16,17,19)/b14-7+
InChIKeyRAGARYHBBUYIOG-VGOFMYFVSA-N
XLogP1.13
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.13
H-Bond Donors ≤ 53
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 5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide (CID 57391228) is 5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide is CC(=O)Nc1[nH]ncc1C(=O)N/N=C/c1ccccc1.
What is the InChIKey of 5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is RAGARYHBBUYIOG-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-9(19)16-12-11(8-15-17-12)13(20)18-14-7-10-5-3-2-4-6-10/h2-8H,1H3,(H,18,20)(H2,15,16,17,19)/b14-7+.
What are the key properties of 5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide?
5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 271.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[(E)-benzylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 57391228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).