[(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate

C18H19FN2O2 — CID 56528820

IUPAC[(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate
SMILESC/C(=C/C(=O)O[C@@H]1CCC[C@H]1n1cccn1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O2/c1-13(14-6-8-15(19)9-7-14)12-18(22)23-17-5-2-4-16(17)21-11-3-10-20-21/h3,6-12,16-17H,2,4-5H2,1H3/b13-12-/t16-,17-/m1/s1
InChIKeyVJJQVMSCMZXBJC-DQNIMJPHSA-N
MW314.36 g/mol
LogP3.76
Rot. Bonds4

About [(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate

[(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate (PubChem CID 56528820) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is [(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate.

Molecular Properties

Compound Name[(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate
PubChem CID56528820
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name[(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate
SMILESC/C(=C/C(=O)O[C@@H]1CCC[C@H]1n1cccn1)c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O2/c1-13(14-6-8-15(19)9-7-14)12-18(22)23-17-5-2-4-16(17)21-11-3-10-20-21/h3,6-12,16-17H,2,4-5H2,1H3/b13-12-/t16-,17-/m1/s1
InChIKeyVJJQVMSCMZXBJC-DQNIMJPHSA-N
XLogP3.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-pyrazol-1-ylcyclopentyl] 4-ethylbenzoate
CID 56528817
[(1R,2R)-2-pyrazol-1-ylcyclopentyl] 5-methyl-1-pyridin-4-ylpyrazole-4-carboxylate
CID 75393505
[(1R,2R)-2-pyrazol-1-ylcyclopentyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 56528891
[(1R,2R)-2-pyrazol-1-ylcyclopentyl] 2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 96543865
(E)-3-(4-fluorophenyl)-N-methylbut-2-enamide
CID 144683992
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
[butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate
CID 123421345
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-fluorophenyl)but-2-enamide
CID 71884165
(E)-3-(4-fluorophenyl)-N-[(1R,3R)-3-methylcyclohexyl]but-2-enamide
CID 100850116
(E)-3-(4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
CID 132969898
3-(4-fluorophenyl)-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]but-2-en-1-one
CID 72687189
1-[4-(4-fluorophenyl)-2-pyrazol-1-ylcyclopentyl]piperidine
CID 175883980

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate?
The IUPAC name of [(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate (CID 56528820) is [(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate.
What is the SMILES notation for [(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate?
The canonical SMILES for [(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate is C/C(=C/C(=O)O[C@@H]1CCC[C@H]1n1cccn1)c1ccc(F)cc1.
What is the InChIKey of [(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate?
The InChIKey is VJJQVMSCMZXBJC-DQNIMJPHSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-13(14-6-8-15(19)9-7-14)12-18(22)23-17-5-2-4-16(17)21-11-3-10-20-21/h3,6-12,16-17H,2,4-5H2,1H3/b13-12-/t16-,17-/m1/s1.
What are the key properties of [(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate?
[(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate has a molecular weight of 314.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate is sourced from PubChem (CID 56528820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).