3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C26H23Cl2N3O3S — CID 141465319

IUPAC3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1cccs1
InChIInChI=1S/C26H23Cl2N3O3S/c1-15-24(19-12-20(27)14-21(28)13-19)30-31(25(15)22-4-3-11-35-22)16(2)17-5-7-18(8-6-17)26(34)29-10-9-23(32)33/h3-8,11-14,16H,9-10H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyFRVOREAUCPBGKJ-UHFFFAOYSA-N
MW528.46 g/mol
LogP6.71
Rot. Bonds8

About 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 141465319) has the molecular formula C26H23Cl2N3O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID141465319
Molecular FormulaC26H23Cl2N3O3S
Molecular Weight528.46 g/mol
Exact Mass527.08
IUPAC Name3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1cccs1
InChIInChI=1S/C26H23Cl2N3O3S/c1-15-24(19-12-20(27)14-21(28)13-19)30-31(25(15)22-4-3-11-35-22)16(2)17-5-7-18(8-6-17)26(34)29-10-9-23(32)33/h3-8,11-14,16H,9-10H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyFRVOREAUCPBGKJ-UHFFFAOYSA-N
XLogP6.71
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 141465319) is 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is Cc1c(-c2cc(Cl)cc(Cl)c2)nn(C(C)c2ccc(C(=O)NCCC(=O)O)cc2)c1-c1cccs1.
What is the InChIKey of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is FRVOREAUCPBGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S/c1-15-24(19-12-20(27)14-21(28)13-19)30-31(25(15)22-4-3-11-35-22)16(2)17-5-7-18(8-6-17)26(34)29-10-9-23(32)33/h3-8,11-14,16H,9-10H2,1-2H3,(H,29,34)(H,32,33).
What are the key properties of 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 528.46 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 141465319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).