5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid

C15H11Cl2F3N4O5 — CID 70164155

About 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid

5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid (PubChem CID 70164155) has the molecular formula C15H11Cl2F3N4O5 and a molecular weight of 455.18 g/mol. Its IUPAC name is 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid
• PubChem CID: 70164155
• Molecular Formula: C15H11Cl2F3N4O5
• Molecular Weight: 455.18 g/mol
• Exact Mass: 454.01
• IUPAC Name: 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid
• SMILES: Cn1nc(-c2c(F)cc(Cl)c(=O)n2C(C=CC(N)=O)C(=O)O)c(Cl)c1OC(F)F
• InChI: InChI=1S/C15H11Cl2F3N4O5/c1-23-13(29-15(19)20)9(17)10(22-23)11-6(18)4-5(16)12(26)24(11)7(14(27)28)2-3-8(21)25/h2-4,7,15H,1H3,(H2,21,25)(H,27,28)
• InChIKey: MWVDLCZJTVJHSM-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 129.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.18
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid?

The IUPAC name of 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid (CID 70164155) is 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid.

What is the SMILES notation for 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid?

The canonical SMILES for 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid is Cn1nc(-c2c(F)cc(Cl)c(=O)n2C(C=CC(N)=O)C(=O)O)c(Cl)c1OC(F)F.

What is the InChIKey of 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid?

The InChIKey is MWVDLCZJTVJHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N4O5/c1-23-13(29-15(19)20)9(17)10(22-23)11-6(18)4-5(16)12(26)24(11)7(14(27)28)2-3-8(21)25/h2-4,7,15H,1H3,(H2,21,25)(H,27,28).

What are the key properties of 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid?

5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid has a molecular weight of 455.18 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[5-chloro-2-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluoro-6-oxo-1-pyridinyl]-5-oxopent-3-enoic acid is sourced from PubChem (CID 70164155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).