1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone

C12H18N4O2 — CID 137342524

IUPAC1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CC2CNCC2(CO)C1
InChIInChI=1S/C12H18N4O2/c17-8-12-6-13-4-9(12)5-16(7-12)11(18)3-10-1-2-14-15-10/h1-2,9,13,17H,3-8H2,(H,14,15)
InChIKeyHAWWTSMFBISMPM-UHFFFAOYSA-N
MW250.30 g/mol
LogP-1.01
Rot. Bonds3

About 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone

1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone (PubChem CID 137342524) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone
PubChem CID137342524
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CC2CNCC2(CO)C1
InChIInChI=1S/C12H18N4O2/c17-8-12-6-13-4-9(12)5-16(7-12)11(18)3-10-1-2-14-15-10/h1-2,9,13,17H,3-8H2,(H,14,15)
InChIKeyHAWWTSMFBISMPM-UHFFFAOYSA-N
XLogP-1.01
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone (CID 137342524) is 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone is O=C(Cc1ccn[nH]1)N1CC2CNCC2(CO)C1.
What is the InChIKey of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone?
The InChIKey is HAWWTSMFBISMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c17-8-12-6-13-4-9(12)5-16(7-12)11(18)3-10-1-2-14-15-10/h1-2,9,13,17H,3-8H2,(H,14,15).
What are the key properties of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone?
1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone has a molecular weight of 250.30 g/mol, XLogP of -1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 137342524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).