1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride

C12H20Cl2N4O — CID 120658799

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCn1cccn1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H18N4O.2ClH/c17-12(2-5-16-4-1-3-14-16)15-8-10-6-13-7-11(10)9-15;;/h1,3-4,10-11,13H,2,5-9H2;2*1H/t10-,11+;;
InChIKeyQVUUQKAVXORPJU-HVNHDPPXSA-N
MW307.23 g/mol
LogP0.79
Rot. Bonds3

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride (PubChem CID 120658799) has the molecular formula C12H20Cl2N4O and a molecular weight of 307.23 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride
PubChem CID120658799
Molecular FormulaC12H20Cl2N4O
Molecular Weight307.23 g/mol
Exact Mass306.10
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCn1cccn1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H18N4O.2ClH/c17-12(2-5-16-4-1-3-14-16)15-8-10-6-13-7-11(10)9-15;;/h1,3-4,10-11,13H,2,5-9H2;2*1H/t10-,11+;;
InChIKeyQVUUQKAVXORPJU-HVNHDPPXSA-N
XLogP0.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride with MolForge

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Related Compounds

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 66211984
1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-pyrazol-1-ylpropan-1-one
CID 66213244
1-[(3R)-3-aminopyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride
CID 119410423
1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
CID 176931568
1-(4-propanoylpiperazin-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 71934218
N-(piperidin-3-ylmethyl)-3-pyrazol-1-ylpropanamide;dihydrochloride
CID 119461176
N-(2-oxo-2-piperazin-1-ylethyl)-3-pyrazol-1-ylpropanamide
CID 61176642
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 43501387
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 112630745
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 120741767
(2R,5S)-5-[1-(3-pyrazol-1-ylpropanoyl)piperidin-4-yl]oxolane-2-carboxylic acid
CID 154788478
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CID 63763456

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride (CID 120658799) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride is Cl.Cl.O=C(CCn1cccn1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride?
The InChIKey is QVUUQKAVXORPJU-HVNHDPPXSA-N. The full InChI is InChI=1S/C12H18N4O.2ClH/c17-12(2-5-16-4-1-3-14-16)15-8-10-6-13-7-11(10)9-15;;/h1,3-4,10-11,13H,2,5-9H2;2*1H/t10-,11+;;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride has a molecular weight of 307.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyrazol-1-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 120658799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).