[(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate

C18H20ClFN4O5 — CID 121346982

About [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate

[(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate (PubChem CID 121346982) has the molecular formula C18H20ClFN4O5 and a molecular weight of 426.83 g/mol. Its IUPAC name is [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
• PubChem CID: 121346982
• Molecular Formula: C18H20ClFN4O5
• Molecular Weight: 426.83 g/mol
• Exact Mass: 426.11
• IUPAC Name: [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
• SMILES: COCCn1cc(N2CC[C@@](O)(OC(=O)NCc3cc(F)cc(Cl)c3)C2=O)cn1
• InChI: InChI=1S/C18H20ClFN4O5/c1-28-5-4-23-11-15(10-22-23)24-3-2-18(27,16(24)25)29-17(26)21-9-12-6-13(19)8-14(20)7-12/h6-8,10-11,27H,2-5,9H2,1H3,(H,21,26)/t18-/m1/s1
• InChIKey: PZDKWJBGQOLLGA-GOSISDBHSA-N
• XLogP: 1.67
• TPSA: 105.92 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	426.83
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?

The IUPAC name of [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate (CID 121346982) is [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate.

What is the SMILES notation for [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?

The canonical SMILES for [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate is COCCn1cc(N2CC[C@@](O)(OC(=O)NCc3cc(F)cc(Cl)c3)C2=O)cn1.

What is the InChIKey of [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?

The InChIKey is PZDKWJBGQOLLGA-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20ClFN4O5/c1-28-5-4-23-11-15(10-22-23)24-3-2-18(27,16(24)25)29-17(26)21-9-12-6-13(19)8-14(20)7-12/h6-8,10-11,27H,2-5,9H2,1H3,(H,21,26)/t18-/m1/s1.

What are the key properties of [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate?

[(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate has a molecular weight of 426.83 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-hydroxy-1-[1-(2-methoxyethyl)pyrazol-4-yl]-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 121346982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).