N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide

C17H17N3O2S — CID 139443009

IUPACN-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
SMILESCCc1ccc(NC(=O)C2C(=O)N(c3ccccc3)N=C2C)s1
InChIInChI=1S/C17H17N3O2S/c1-3-13-9-10-14(23-13)18-16(21)15-11(2)19-20(17(15)22)12-7-5-4-6-8-12/h4-10,15H,3H2,1-2H3,(H,18,21)
InChIKeyKEWKODBFWVIJQZ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.29
Rot. Bonds4

About N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide

N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide (PubChem CID 139443009) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
PubChem CID139443009
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
SMILESCCc1ccc(NC(=O)C2C(=O)N(c3ccccc3)N=C2C)s1
InChIInChI=1S/C17H17N3O2S/c1-3-13-9-10-14(23-13)18-16(21)15-11(2)19-20(17(15)22)12-7-5-4-6-8-12/h4-10,15H,3H2,1-2H3,(H,18,21)
InChIKeyKEWKODBFWVIJQZ-UHFFFAOYSA-N
XLogP3.29
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-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 N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The IUPAC name of N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide (CID 139443009) is N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide is CCc1ccc(NC(=O)C2C(=O)N(c3ccccc3)N=C2C)s1.
What is the InChIKey of N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The InChIKey is KEWKODBFWVIJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-13-9-10-14(23-13)18-16(21)15-11(2)19-20(17(15)22)12-7-5-4-6-8-12/h4-10,15H,3H2,1-2H3,(H,18,21).
What are the key properties of N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139443009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).