5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide

C13H16N4OS — CID 5399812

IUPAC5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(C(C)C)[nH]n1)c1cccs1
InChIInChI=1S/C13H16N4OS/c1-8(2)10-7-11(16-15-10)13(18)17-14-9(3)12-5-4-6-19-12/h4-8H,1-3H3,(H,15,16)(H,17,18)/b14-9+
InChIKeyBWBUORCJHAHWOT-NTEUORMPSA-N
MW276.37 g/mol
LogP2.75
Rot. Bonds4

About 5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide

5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 5399812) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID5399812
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1cc(C(C)C)[nH]n1)c1cccs1
InChIInChI=1S/C13H16N4OS/c1-8(2)10-7-11(16-15-10)13(18)17-14-9(3)12-5-4-6-19-12/h4-8H,1-3H3,(H,15,16)(H,17,18)/b14-9+
InChIKeyBWBUORCJHAHWOT-NTEUORMPSA-N
XLogP2.75
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.75
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'}

Analyze 5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide (CID 5399812) is 5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide is C/C(=N\NC(=O)c1cc(C(C)C)[nH]n1)c1cccs1.
What is the InChIKey of 5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is BWBUORCJHAHWOT-NTEUORMPSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8(2)10-7-11(16-15-10)13(18)17-14-9(3)12-5-4-6-19-12/h4-8H,1-3H3,(H,15,16)(H,17,18)/b14-9+.
What are the key properties of 5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide?
5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 276.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5399812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).