(3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

C17H20FN3O — CID 138806025

IUPAC(3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESOC1C[C@@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)C[C@@H]2C1
InChIInChI=1S/C17H20FN3O/c18-15-2-1-3-16(6-15)21-9-12(7-19-21)8-20-10-13-4-17(22)5-14(13)11-20/h1-3,6-7,9,13-14,17,22H,4-5,8,10-11H2/t13-,14+,17?
InChIKeyMTOXTYRCWOQUJD-VMZNBEPHSA-N
MW301.37 g/mol
LogP2.21
Rot. Bonds3

About (3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

(3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (PubChem CID 138806025) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
PubChem CID138806025
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name(3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESOC1C[C@@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)C[C@@H]2C1
InChIInChI=1S/C17H20FN3O/c18-15-2-1-3-16(6-15)21-9-12(7-19-21)8-20-10-13-4-17(22)5-14(13)11-20/h1-3,6-7,9,13-14,17,22H,4-5,8,10-11H2/t13-,14+,17?
InChIKeyMTOXTYRCWOQUJD-VMZNBEPHSA-N
XLogP2.21
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol with MolForge

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Related Compounds

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5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
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CID 91790891
(4S,9aR)-8-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
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1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (CID 138806025) is (3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is OC1C[C@@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The InChIKey is MTOXTYRCWOQUJD-VMZNBEPHSA-N. The full InChI is InChI=1S/C17H20FN3O/c18-15-2-1-3-16(6-15)21-9-12(7-19-21)8-20-10-13-4-17(22)5-14(13)11-20/h1-3,6-7,9,13-14,17,22H,4-5,8,10-11H2/t13-,14+,17?.
What are the key properties of (3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol has a molecular weight of 301.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 138806025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).