1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one

C16H25N3O2 — CID 110126599

IUPAC1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
SMILESCOC1C[C@@H]2CN(C(=O)CCc3cnn(C)c3C)C[C@@H]2C1
InChIInChI=1S/C16H25N3O2/c1-11-12(8-17-18(11)2)4-5-16(20)19-9-13-6-15(21-3)7-14(13)10-19/h8,13-15H,4-7,9-10H2,1-3H3/t13-,14+,15?
InChIKeyQYQOACZYSOLAAA-YIONKMFJSA-N
MW291.39 g/mol
LogP1.54
Rot. Bonds4

About 1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one

1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one (PubChem CID 110126599) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
PubChem CID110126599
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
SMILESCOC1C[C@@H]2CN(C(=O)CCc3cnn(C)c3C)C[C@@H]2C1
InChIInChI=1S/C16H25N3O2/c1-11-12(8-17-18(11)2)4-5-16(20)19-9-13-6-15(21-3)7-14(13)10-19/h8,13-15H,4-7,9-10H2,1-3H3/t13-,14+,15?
InChIKeyQYQOACZYSOLAAA-YIONKMFJSA-N
XLogP1.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one with MolForge

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Related Compounds

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1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
CID 155999395
2-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 154844250
3-(1,5-dimethylpyrazol-4-yl)-1-[(2S)-2-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
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CID 125009198
3-(1,5-dimethylpyrazol-4-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
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2-[(2R,5S)-5-(aminomethyl)-1-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]pyrrolidin-2-yl]acetamide
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3-(1,5-dimethylpyrazol-4-yl)-1-[(3S,4S)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-phenoxypiperidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one (CID 110126599) is 1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one is COC1C[C@@H]2CN(C(=O)CCc3cnn(C)c3C)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
The InChIKey is QYQOACZYSOLAAA-YIONKMFJSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11-12(8-17-18(11)2)4-5-16(20)19-9-13-6-15(21-3)7-14(13)10-19/h8,13-15H,4-7,9-10H2,1-3H3/t13-,14+,15?.
What are the key properties of 1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one has a molecular weight of 291.39 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 110126599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).