[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride

C20H25ClN4O — CID 171707120

IUPAC[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCN1C[C@H]2CN(C(=O)c3cc(C4CC4)[nH]n3)C[C@H]2[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C20H24N4O.ClH/c1-23-10-15-11-24(12-16(15)19(23)14-5-3-2-4-6-14)20(25)18-9-17(21-22-18)13-7-8-13;/h2-6,9,13,15-16,19H,7-8,10-12H2,1H3,(H,21,22);1H/t15-,16+,19-;/m0./s1
InChIKeyFYHCRDKDXWUXDF-YONMQPCQSA-N
MW372.90 g/mol
LogP3.08
Rot. Bonds3

About [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride

[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride (PubChem CID 171707120) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride
PubChem CID171707120
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCN1C[C@H]2CN(C(=O)c3cc(C4CC4)[nH]n3)C[C@H]2[C@@H]1c1ccccc1.Cl
InChIInChI=1S/C20H24N4O.ClH/c1-23-10-15-11-24(12-16(15)19(23)14-5-3-2-4-6-14)20(25)18-9-17(21-22-18)13-7-8-13;/h2-6,9,13,15-16,19H,7-8,10-12H2,1H3,(H,21,22);1H/t15-,16+,19-;/m0./s1
InChIKeyFYHCRDKDXWUXDF-YONMQPCQSA-N
XLogP3.08
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 56872114
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxyphenyl)methanone;hydrochloride
CID 171711954
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-imidazol-1-ylphenyl)methanone;dihydrochloride
CID 171686809
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(azepan-1-yl)butane-1,4-dione;hydrochloride
CID 171707716
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 171710214
[(3aS,5R,6R,7aR)-5-(benzimidazol-1-yl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 172660099
5-(1-methylpyrrolidin-3-yl)-1H-pyrazole-3-carboxylic acid
CID 115020200
1-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenoxypropan-1-one;hydrochloride
CID 171707746
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 171709621
(1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163313163
[(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 171386669
1-[4-[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]-2-ethoxyethanone;hydrochloride
CID 171709528

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The IUPAC name of [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride (CID 171707120) is [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride is CN1C[C@H]2CN(C(=O)c3cc(C4CC4)[nH]n3)C[C@H]2[C@@H]1c1ccccc1.Cl.
What is the InChIKey of [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The InChIKey is FYHCRDKDXWUXDF-YONMQPCQSA-N. The full InChI is InChI=1S/C20H24N4O.ClH/c1-23-10-15-11-24(12-16(15)19(23)14-5-3-2-4-6-14)20(25)18-9-17(21-22-18)13-7-8-13;/h2-6,9,13,15-16,19H,7-8,10-12H2,1H3,(H,21,22);1H/t15-,16+,19-;/m0./s1.
What are the key properties of [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride?
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 171707120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).