N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

C27H28N4O4S — CID 24979646

IUPACN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1OCC
InChIInChI=1S/C27H28N4O4S/c1-4-34-23-14-13-19(16-24(23)35-5-2)28-26(32)18-30(3)27(33)22-17-21(25-12-9-15-36-25)29-31(22)20-10-7-6-8-11-20/h6-17H,4-5,18H2,1-3H3,(H,28,32)
InChIKeyZAWVLIBZQWZXRM-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.11
Rot. Bonds10

About N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 24979646) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID24979646
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1OCC
InChIInChI=1S/C27H28N4O4S/c1-4-34-23-14-13-19(16-24(23)35-5-2)28-26(32)18-30(3)27(33)22-17-21(25-12-9-15-36-25)29-31(22)20-10-7-6-8-11-20/h6-17H,4-5,18H2,1-3H3,(H,28,32)
InChIKeyZAWVLIBZQWZXRM-UHFFFAOYSA-N
XLogP5.11
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (CID 24979646) is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is ZAWVLIBZQWZXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-4-34-23-14-13-19(16-24(23)35-5-2)28-26(32)18-30(3)27(33)22-17-21(25-12-9-15-36-25)29-31(22)20-10-7-6-8-11-20/h6-17H,4-5,18H2,1-3H3,(H,28,32).
What are the key properties of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 24979646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).