[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone

C18H22N4O2 — CID 70780400

IUPAC[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
SMILESCOc1cccc(-c2[nH]ncc2C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)c1
InChIInChI=1S/C18H22N4O2/c1-21-7-6-13-10-22(11-16(13)21)18(23)15-9-19-20-17(15)12-4-3-5-14(8-12)24-2/h3-5,8-9,13,16H,6-7,10-11H2,1-2H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyVBUAYPMJIYKZGA-XJKSGUPXSA-N
MW326.40 g/mol
LogP1.86
Rot. Bonds3

About [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone

[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone (PubChem CID 70780400) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
PubChem CID70780400
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
SMILESCOc1cccc(-c2[nH]ncc2C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)c1
InChIInChI=1S/C18H22N4O2/c1-21-7-6-13-10-22(11-16(13)21)18(23)15-9-19-20-17(15)12-4-3-5-14(8-12)24-2/h3-5,8-9,13,16H,6-7,10-11H2,1-2H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyVBUAYPMJIYKZGA-XJKSGUPXSA-N
XLogP1.86
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone with MolForge

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Related Compounds

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[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone (CID 70780400) is [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone is COc1cccc(-c2[nH]ncc2C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)c1.
What is the InChIKey of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is VBUAYPMJIYKZGA-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-21-7-6-13-10-22(11-16(13)21)18(23)15-9-19-20-17(15)12-4-3-5-14(8-12)24-2/h3-5,8-9,13,16H,6-7,10-11H2,1-2H3,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 326.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 70780400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).