(3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C27H32FN3 — CID 134454529

IUPAC(3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(CN1C[C@H]2CC(Cc3ccc(F)cc3)C[C@H]2C1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C27H32FN3/c1-20(26-14-29-31(19-26)16-22-5-3-2-4-6-22)15-30-17-24-12-23(13-25(24)18-30)11-21-7-9-27(28)10-8-21/h2-10,14,19-20,23-25H,11-13,15-18H2,1H3/t20?,23?,24-,25+
InChIKeyXIDSDIOTXBWLHP-PNTKIAGGSA-N
MW417.57 g/mol
LogP5.37
Rot. Bonds7

About (3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 134454529) has the molecular formula C27H32FN3 and a molecular weight of 417.57 g/mol. Its IUPAC name is (3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID134454529
Molecular FormulaC27H32FN3
Molecular Weight417.57 g/mol
Exact Mass417.26
IUPAC Name(3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(CN1C[C@H]2CC(Cc3ccc(F)cc3)C[C@H]2C1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C27H32FN3/c1-20(26-14-29-31(19-26)16-22-5-3-2-4-6-22)15-30-17-24-12-23(13-25(24)18-30)11-21-7-9-27(28)10-8-21/h2-10,14,19-20,23-25H,11-13,15-18H2,1H3/t20?,23?,24-,25+
InChIKeyXIDSDIOTXBWLHP-PNTKIAGGSA-N
XLogP5.37
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-[1-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-2-yl]pyridin-3-ol
CID 138492914
4-[1-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-2-yl]phenol
CID 126687196
2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1-benzylpyrazol-4-yl)ethanol;2-[(3aS,6aR)-5-(4-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(1H-pyrazol-4-yl)ethanol
CID 159249029
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
2-(4-benzylpiperazin-1-yl)-N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 167753806
1-[1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]pyrrolidin-3-yl]ethanamine
CID 120843387
1-benzyl-N-[(4-fluorophenyl)methyl]pyrazol-4-amine
CID 60930766
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-propylpropan-1-amine
CID 62731798
1-benzyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 92538268
2-(1-benzylpyrazol-4-yl)-3-methylbutan-1-amine
CID 83899641
(3aR,5S,6S,7aS)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrazol-1-yl)-6-pyridin-2-yloxy-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154812976
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]piperidin-4-amine
CID 120834479

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (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) is (3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CC(CN1C[C@H]2CC(Cc3ccc(F)cc3)C[C@H]2C1)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is XIDSDIOTXBWLHP-PNTKIAGGSA-N. The full InChI is InChI=1S/C27H32FN3/c1-20(26-14-29-31(19-26)16-22-5-3-2-4-6-22)15-30-17-24-12-23(13-25(24)18-30)11-21-7-9-27(28)10-8-21/h2-10,14,19-20,23-25H,11-13,15-18H2,1H3/t20?,23?,24-,25+.
What are the key properties of (3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 417.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[2-(1-benzylpyrazol-4-yl)propyl]-5-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 134454529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).