2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate

C27H28N4O3S — CID 2327189

IUPAC2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C27H28N4O3S/c1-3-30(4-2)16-17-34-27(33)20-12-14-21(15-13-20)28-26(32)23-19-31(22-9-6-5-7-10-22)29-25(23)24-11-8-18-35-24/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,32)
InChIKeyXTAJNRYOMCJSHW-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.35
Rot. Bonds10

About 2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate

2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate (PubChem CID 2327189) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate
PubChem CID2327189
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C27H28N4O3S/c1-3-30(4-2)16-17-34-27(33)20-12-14-21(15-13-20)28-26(32)23-19-31(22-9-6-5-7-10-22)29-25(23)24-11-8-18-35-24/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,32)
InChIKeyXTAJNRYOMCJSHW-UHFFFAOYSA-N
XLogP5.35
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate (CID 2327189) is 2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate?
The InChIKey is XTAJNRYOMCJSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-3-30(4-2)16-17-34-27(33)20-12-14-21(15-13-20)28-26(32)23-19-31(22-9-6-5-7-10-22)29-25(23)24-11-8-18-35-24/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,28,32).
What are the key properties of 2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate?
2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate has a molecular weight of 488.61 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[(1-phenyl-3-thiophen-2-ylpyrazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 2327189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).