[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C21H23ClFN3O3 — CID 7755640

About [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 7755640) has the molecular formula C21H23ClFN3O3 and a molecular weight of 419.88 g/mol. Its IUPAC name is [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 7755640
• Molecular Formula: C21H23ClFN3O3
• Molecular Weight: 419.88 g/mol
• Exact Mass: 419.14
• IUPAC Name: [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)O[C@H](C)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H23ClFN3O3/c1-13-18(20(22)26(25-13)17-9-7-15(23)8-10-17)11-12-19(27)29-14(2)21(28)24-16-5-3-4-6-16/h7-12,14,16H,3-6H2,1-2H3,(H,24,28)/b12-11+/t14-/m1/s1
• InChIKey: GTRWXPMFZSXLIR-GCZGRYASSA-N
• XLogP: 3.98
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.88
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 7755640) is [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)O[C@H](C)C(=O)NC1CCCC1.

What is the InChIKey of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is GTRWXPMFZSXLIR-GCZGRYASSA-N. The full InChI is InChI=1S/C21H23ClFN3O3/c1-13-18(20(22)26(25-13)17-9-7-15(23)8-10-17)11-12-19(27)29-14(2)21(28)24-16-5-3-4-6-16/h7-12,14,16H,3-6H2,1-2H3,(H,24,28)/b12-11+/t14-/m1/s1.

What are the key properties of [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 419.88 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 7755640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).