(3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C19H24FN3O — CID 138649829

IUPAC(3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESC[C@@H](CN1C[C@H]2CC(Oc3ccc(F)cc3)C[C@H]2C1)c1cn[nH]c1
InChIInChI=1S/C19H24FN3O/c1-13(16-8-21-22-9-16)10-23-11-14-6-19(7-15(14)12-23)24-18-4-2-17(20)3-5-18/h2-5,8-9,13-15,19H,6-7,10-12H2,1H3,(H,21,22)/t13-,14-,15+,19?/m0/s1
InChIKeyGMMNZBGCLWUOBM-LDHVXXKASA-N
MW329.42 g/mol
LogP3.44
Rot. Bonds5

About (3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 138649829) has the molecular formula C19H24FN3O and a molecular weight of 329.42 g/mol. Its IUPAC name is (3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID138649829
Molecular FormulaC19H24FN3O
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name(3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESC[C@@H](CN1C[C@H]2CC(Oc3ccc(F)cc3)C[C@H]2C1)c1cn[nH]c1
InChIInChI=1S/C19H24FN3O/c1-13(16-8-21-22-9-16)10-23-11-14-6-19(7-15(14)12-23)24-18-4-2-17(20)3-5-18/h2-5,8-9,13-15,19H,6-7,10-12H2,1H3,(H,21,22)/t13-,14-,15+,19?/m0/s1
InChIKeyGMMNZBGCLWUOBM-LDHVXXKASA-N
XLogP3.44
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole with MolForge

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Related Compounds

(3aR,6aS)-5-(4-fluorophenoxy)-2-(1H-pyrazol-4-ylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 134454712
4-[1-[(3aS,6aR)-5-pyrimidin-5-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
CID 138650278
4-[[(3aS,6aR)-2-[2-(6-fluoro-5-hydroxy-2-pyridinyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
CID 134454569
6-[1-[(3aR,6aS)-5-(2-fluoro-5-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
CID 134454656
1-ethyl-3-(4-fluorophenoxy)azetidine
CID 89379644
6-[1-[(3aS,6aR)-5-(2,6-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
CID 134454729
(3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 134454529
4-[2-[(3aR,6aS)-5-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenol
CID 118981739
6-[2-[(3aR,6aS)-5-[(6-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]pyridin-3-ol
CID 134450620
6-[1-[(3aS,6aR)-5-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
CID 134454565
[4-[2-[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]phenyl] hypoiodite
CID 121247631
(3aS,6aR)-2-[2-methoxy-2-(4-phenylmethoxyphenyl)ethyl]-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 134450604

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 138649829) is (3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is C[C@@H](CN1C[C@H]2CC(Oc3ccc(F)cc3)C[C@H]2C1)c1cn[nH]c1.
What is the InChIKey of (3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is GMMNZBGCLWUOBM-LDHVXXKASA-N. The full InChI is InChI=1S/C19H24FN3O/c1-13(16-8-21-22-9-16)10-23-11-14-6-19(7-15(14)12-23)24-18-4-2-17(20)3-5-18/h2-5,8-9,13-15,19H,6-7,10-12H2,1H3,(H,21,22)/t13-,14-,15+,19?/m0/s1.
What are the key properties of (3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 329.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(4-fluorophenoxy)-2-[(2R)-2-(1H-pyrazol-4-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 138649829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).