1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

C14H21N3O2 — CID 110126473

IUPAC1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C14H21N3O2/c1-8-13(9(2)16-15-8)5-14(19)17-6-10-3-12(18)4-11(10)7-17/h10-12,18H,3-7H2,1-2H3,(H,15,16)/t10-,11+,12?
InChIKeyAFBWBAAKNMBDBW-FOSCPWQOSA-N
MW263.34 g/mol
LogP0.80
Rot. Bonds2

About 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone

1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (PubChem CID 110126473) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
PubChem CID110126473
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
SMILESCc1n[nH]c(C)c1CC(=O)N1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C14H21N3O2/c1-8-13(9(2)16-15-8)5-14(19)17-6-10-3-12(18)4-11(10)7-17/h10-12,18H,3-7H2,1-2H3,(H,15,16)/t10-,11+,12?
InChIKeyAFBWBAAKNMBDBW-FOSCPWQOSA-N
XLogP0.80
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 175643642
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The IUPAC name of 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone (CID 110126473) is 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is Cc1n[nH]c(C)c1CC(=O)N1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
The InChIKey is AFBWBAAKNMBDBW-FOSCPWQOSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-8-13(9(2)16-15-8)5-14(19)17-6-10-3-12(18)4-11(10)7-17/h10-12,18H,3-7H2,1-2H3,(H,15,16)/t10-,11+,12?.
What are the key properties of 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone?
1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone has a molecular weight of 263.34 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 110126473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).