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

C23H19ClN4O2S — CID 24979140

IUPACN-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C23H19ClN4O2S/c1-27(15-22(29)25-17-11-9-16(24)10-12-17)23(30)20-14-19(21-8-5-13-31-21)26-28(20)18-6-3-2-4-7-18/h2-14H,15H2,1H3,(H,25,29)
InChIKeyOSOCULDVYZSHMO-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.96
Rot. Bonds6

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

N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 24979140) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID24979140
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC NameN-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C23H19ClN4O2S/c1-27(15-22(29)25-17-11-9-16(24)10-12-17)23(30)20-14-19(21-8-5-13-31-21)26-28(20)18-6-3-2-4-7-18/h2-14H,15H2,1H3,(H,25,29)
InChIKeyOSOCULDVYZSHMO-UHFFFAOYSA-N
XLogP4.96
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (CID 24979140) is N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is OSOCULDVYZSHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-27(15-22(29)25-17-11-9-16(24)10-12-17)23(30)20-14-19(21-8-5-13-31-21)26-28(20)18-6-3-2-4-7-18/h2-14H,15H2,1H3,(H,25,29).
What are the key properties of N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 450.95 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 24979140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).