N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

C20H23N3O3S — CID 4787832

IUPACN-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCOC(CNC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)OCC
InChIInChI=1S/C20H23N3O3S/c1-3-25-19(26-4-2)14-21-20(24)17-13-16(18-11-8-12-27-18)22-23(17)15-9-6-5-7-10-15/h5-13,19H,3-4,14H2,1-2H3,(H,21,24)
InChIKeyAFWSVFUBCVLRIK-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.73
Rot. Bonds9

About N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 4787832) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID4787832
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCOC(CNC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)OCC
InChIInChI=1S/C20H23N3O3S/c1-3-25-19(26-4-2)14-21-20(24)17-13-16(18-11-8-12-27-18)22-23(17)15-9-6-5-7-10-15/h5-13,19H,3-4,14H2,1-2H3,(H,21,24)
InChIKeyAFWSVFUBCVLRIK-UHFFFAOYSA-N
XLogP3.73
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-N-(2-methylpropyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 812787
N-(2-ethoxyphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 2580293
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7249590
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560871
1-phenyl-N-[(1S)-1-pyridin-4-ylethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 40551893
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221854
N-(4-methoxyphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7899964
1-(4-chlorophenyl)-N-ethoxy-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761829
N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3514814
N-butyl-1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4212404
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560814
[2-oxo-2-(propan-2-ylamino)ethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2680887

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (CID 4787832) is N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is CCOC(CNC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is AFWSVFUBCVLRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-25-19(26-4-2)14-21-20(24)17-13-16(18-11-8-12-27-18)22-23(17)15-9-6-5-7-10-15/h5-13,19H,3-4,14H2,1-2H3,(H,21,24).
What are the key properties of N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 4787832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).