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

C30H23Cl2N3O3 — CID 11699553

IUPAC3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H23Cl2N3O3/c31-25-14-24(15-26(32)16-25)27-17-28(23-10-9-20-3-1-2-4-22(20)13-23)35(34-27)18-19-5-7-21(8-6-19)30(38)33-12-11-29(36)37/h1-10,13-17H,11-12,18H2,(H,33,38)(H,36,37)
InChIKeyZESAQYDJDZHJFL-UHFFFAOYSA-N
MW544.44 g/mol
LogP6.93
Rot. Bonds8

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

3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 11699553) has the molecular formula C30H23Cl2N3O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is 3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID11699553
Molecular FormulaC30H23Cl2N3O3
Molecular Weight544.44 g/mol
Exact Mass543.11
IUPAC Name3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H23Cl2N3O3/c31-25-14-24(15-26(32)16-25)27-17-28(23-10-9-20-3-1-2-4-22(20)13-23)35(34-27)18-19-5-7-21(8-6-19)30(38)33-12-11-29(36)37/h1-10,13-17H,11-12,18H2,(H,33,38)(H,36,37)
InChIKeyZESAQYDJDZHJFL-UHFFFAOYSA-N
XLogP6.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 11699553) is 3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is ZESAQYDJDZHJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O3/c31-25-14-24(15-26(32)16-25)27-17-28(23-10-9-20-3-1-2-4-22(20)13-23)35(34-27)18-19-5-7-21(8-6-19)30(38)33-12-11-29(36)37/h1-10,13-17H,11-12,18H2,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 544.44 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(3,5-dichlorophenyl)-5-naphthalen-2-ylpyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11699553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).