3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C33H29Cl2N3O4 — CID 11592461

IUPAC3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCCOc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIInChI=1S/C33H29Cl2N3O4/c1-3-42-29-11-10-23-14-25(9-8-24(23)17-29)31-19-30(26-15-27(34)18-28(35)16-26)37-38(31)20(2)21-4-6-22(7-5-21)33(41)36-13-12-32(39)40/h4-11,14-20H,3,12-13H2,1-2H3,(H,36,41)(H,39,40)/t20-/m0/s1
InChIKeyITDOIINIFNQSFX-FQEVSTJZSA-N
MW602.52 g/mol
LogP7.89
Rot. Bonds10

About 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11592461) has the molecular formula C33H29Cl2N3O4 and a molecular weight of 602.52 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID11592461
Molecular FormulaC33H29Cl2N3O4
Molecular Weight602.52 g/mol
Exact Mass601.15
IUPAC Name3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESCCOc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIInChI=1S/C33H29Cl2N3O4/c1-3-42-29-11-10-23-14-25(9-8-24(23)17-29)31-19-30(26-15-27(34)18-28(35)16-26)37-38(31)20(2)21-4-6-22(7-5-21)33(41)36-13-12-32(39)40/h4-11,14-20H,3,12-13H2,1-2H3,(H,36,41)(H,39,40)/t20-/m0/s1
InChIKeyITDOIINIFNQSFX-FQEVSTJZSA-N
XLogP7.89
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid 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-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 11592461) is 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is CCOc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1.
What is the InChIKey of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is ITDOIINIFNQSFX-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H29Cl2N3O4/c1-3-42-29-11-10-23-14-25(9-8-24(23)17-29)31-19-30(26-15-27(34)18-28(35)16-26)37-38(31)20(2)21-4-6-22(7-5-21)33(41)36-13-12-32(39)40/h4-11,14-20H,3,12-13H2,1-2H3,(H,36,41)(H,39,40)/t20-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 602.52 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-ethoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11592461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).