3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H24ClN3O6 — CID 170881950

About 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170881950) has the molecular formula C29H24ClN3O6 and a molecular weight of 545.98 g/mol. Its IUPAC name is 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170881950
• Molecular Formula: C29H24ClN3O6
• Molecular Weight: 545.98 g/mol
• Exact Mass: 545.14
• IUPAC Name: 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: COC(=O)c1nn(-c2ccccc2)c(Cl)c1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C29H24ClN3O6/c1-38-28(36)25-22(26(30)33(32-25)17-9-3-2-4-10-17)15-24(27(34)35)31-29(37)39-16-23-20-13-7-5-11-18(20)19-12-6-8-14-21(19)23/h2-14,23-24H,15-16H2,1H3,(H,31,37)(H,34,35)
• InChIKey: CMVGXAMYTCKNEX-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.98
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170881950) is 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COC(=O)c1nn(-c2ccccc2)c(Cl)c1CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is CMVGXAMYTCKNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O6/c1-38-28(36)25-22(26(30)33(32-25)17-9-3-2-4-10-17)15-24(27(34)35)31-29(37)39-16-23-20-13-7-5-11-18(20)19-12-6-8-14-21(19)23/h2-14,23-24H,15-16H2,1H3,(H,31,37)(H,34,35).

What are the key properties of 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 545.98 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-3-methoxycarbonyl-1-phenylpyrazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170881950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).