3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H26ClN3O5 — CID 170882443

About 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882443) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882443
• Molecular Formula: C29H26ClN3O5
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.16
• IUPAC Name: 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: COc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1Cn1cc(Cl)cn1
• InChI: InChI=1S/C29H26ClN3O5/c1-37-27-11-10-18(12-19(27)15-33-16-20(30)14-31-33)13-26(28(34)35)32-29(36)38-17-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-12,14,16,25-26H,13,15,17H2,1H3,(H,32,36)(H,34,35)
• InChIKey: CVPAQJLXMUDEIG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882443) is 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1Cn1cc(Cl)cn1.

What is the InChIKey of 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is CVPAQJLXMUDEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-37-27-11-10-18(12-19(27)15-33-16-20(30)14-31-33)13-26(28(34)35)32-29(36)38-17-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-12,14,16,25-26H,13,15,17H2,1H3,(H,32,36)(H,34,35).

What are the key properties of 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 532.00 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).