3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide

C21H21ClN4O3S — CID 60604816

IUPAC3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide
SMILESO=C(NCCN1CCCS1(=O)=O)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C21H21ClN4O3S/c22-17-9-7-16(8-10-17)19-15-20(26(24-19)18-5-2-1-3-6-18)21(27)23-11-13-25-12-4-14-30(25,28)29/h1-3,5-10,15H,4,11-14H2,(H,23,27)
InChIKeyASRROBKNGAUPTK-UHFFFAOYSA-N
MW444.94 g/mol
LogP2.96
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide

3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide (PubChem CID 60604816) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide
PubChem CID60604816
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide
SMILESO=C(NCCN1CCCS1(=O)=O)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C21H21ClN4O3S/c22-17-9-7-16(8-10-17)19-15-20(26(24-19)18-5-2-1-3-6-18)21(27)23-11-13-25-12-4-14-30(25,28)29/h1-3,5-10,15H,4,11-14H2,(H,23,27)
InChIKeyASRROBKNGAUPTK-UHFFFAOYSA-N
XLogP2.96
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-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 3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide (CID 60604816) is 3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide is O=C(NCCN1CCCS1(=O)=O)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide?
The InChIKey is ASRROBKNGAUPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-17-9-7-16(8-10-17)19-15-20(26(24-19)18-5-2-1-3-6-18)21(27)23-11-13-25-12-4-14-30(25,28)29/h1-3,5-10,15H,4,11-14H2,(H,23,27).
What are the key properties of 3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 60604816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).