N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide

C27H26N4O3S — CID 112824077

IUPACN-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1
InChIInChI=1S/C27H26N4O3S/c1-2-20-12-14-21(15-13-20)26-25(19-30(29-26)23-9-4-3-5-10-23)27(32)28-22-8-6-11-24(18-22)31-16-7-17-35(31,33)34/h3-6,8-15,18-19H,2,7,16-17H2,1H3,(H,28,32)
InChIKeyARQPLTGBURJSOL-UHFFFAOYSA-N
MW486.60 g/mol
LogP4.89
Rot. Bonds6

About N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide

N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 112824077) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID112824077
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC NameN-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1
InChIInChI=1S/C27H26N4O3S/c1-2-20-12-14-21(15-13-20)26-25(19-30(29-26)23-9-4-3-5-10-23)27(32)28-22-8-6-11-24(18-22)31-16-7-17-35(31,33)34/h3-6,8-15,18-19H,2,7,16-17H2,1H3,(H,28,32)
InChIKeyARQPLTGBURJSOL-UHFFFAOYSA-N
XLogP4.89
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide (CID 112824077) is N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide is CCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1.
What is the InChIKey of N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is ARQPLTGBURJSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-2-20-12-14-21(15-13-20)26-25(19-30(29-26)23-9-4-3-5-10-23)27(32)28-22-8-6-11-24(18-22)31-16-7-17-35(31,33)34/h3-6,8-15,18-19H,2,7,16-17H2,1H3,(H,28,32).
What are the key properties of N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide?
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 112824077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).