[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone

C18H20FN3O2 — CID 110121501

IUPAC[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2CC[C@H](Oc3cccc(F)c3)[C@@H]2C1
InChIInChI=1S/C18H20FN3O2/c1-21-16(7-8-20-21)18(23)22-10-12-5-6-17(15(12)11-22)24-14-4-2-3-13(19)9-14/h2-4,7-9,12,15,17H,5-6,10-11H2,1H3/t12-,15+,17-/m0/s1
InChIKeyZWCXFOINYQMTCO-MJEQTWJJSA-N
MW329.38 g/mol
LogP2.49
Rot. Bonds3

About [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone

[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 110121501) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID110121501
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2CC[C@H](Oc3cccc(F)c3)[C@@H]2C1
InChIInChI=1S/C18H20FN3O2/c1-21-16(7-8-20-21)18(23)22-10-12-5-6-17(15(12)11-22)24-14-4-2-3-13(19)9-14/h2-4,7-9,12,15,17H,5-6,10-11H2,1H3/t12-,15+,17-/m0/s1
InChIKeyZWCXFOINYQMTCO-MJEQTWJJSA-N
XLogP2.49
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

1-Ethyl-5-{3-[2-(4-fluorophenoxy)ethyl]pyrrolidine-1-carbonyl}-1H-pyrazole
CID 91919961
[1-[(4-Fluorophenoxy)methyl]pyrazol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 35326002
N-ethyl-1-(4-methoxyphenyl)-N-(oxolan-3-ylmethyl)pyrazole-3-carboxamide
CID 48363901
1-(Cyclopropylcarbonyl)-4-(2-phenoxyethyl)piperidine
CID 50845360
2-(3-methyl-4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 50847142
4-[2-(2-Fluorophenoxy)ethyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine
CID 53150750
[4-[2-(3-Fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 53150777
1-(1-Ethyl-1H-pyrazole-5-carbonyl)-4-[2-(3-fluorophenoxy)ethyl]piperidine
CID 53150778
[4-[2-(4-Fluorophenoxy)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 53150802
N-(tert-butyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53150803
1-(4-Fluorobenzyl)-5-(4-isopropoxybenzoyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56759466
N-[1-[4-(cyclopropylmethoxy)-3-fluorophenyl]ethyl]-2-methylpyrazole-3-carboxamide
CID 71919677

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone (CID 110121501) is [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1C[C@@H]2CC[C@H](Oc3cccc(F)c3)[C@@H]2C1.
What is the InChIKey of [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is ZWCXFOINYQMTCO-MJEQTWJJSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-21-16(7-8-20-21)18(23)22-10-12-5-6-17(15(12)11-22)24-14-4-2-3-13(19)9-14/h2-4,7-9,12,15,17H,5-6,10-11H2,1H3/t12-,15+,17-/m0/s1.
What are the key properties of [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone?
[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 329.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 110121501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).