[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride

C20H27ClN4O — CID 171711970

IUPAC[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride
SMILESCCn1nc(C)cc1C(=O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1C.Cl
InChIInChI=1S/C20H26N4O.ClH/c1-4-24-18(9-14(3)22-24)20(25)23-12-15-10-21-11-17(15)19(23)16-8-6-5-7-13(16)2;/h5-9,15,17,19,21H,4,10-12H2,1-3H3;1H/t15-,17-,19+;/m0./s1
InChIKeyYUYRKKSAFBRPIJ-UEXRLZNCSA-N
MW374.92 g/mol
LogP2.97
Rot. Bonds3

About [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride

[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride (PubChem CID 171711970) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride
PubChem CID171711970
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride
SMILESCCn1nc(C)cc1C(=O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1C.Cl
InChIInChI=1S/C20H26N4O.ClH/c1-4-24-18(9-14(3)22-24)20(25)23-12-15-10-21-11-17(15)19(23)16-8-6-5-7-13(16)2;/h5-9,15,17,19,21H,4,10-12H2,1-3H3;1H/t15-,17-,19+;/m0./s1
InChIKeyYUYRKKSAFBRPIJ-UEXRLZNCSA-N
XLogP2.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;hydrochloride
CID 171709560
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride
CID 171706818
3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride
CID 171708499
[(3aR,4R,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 171324926
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 171707006
3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride
CID 171707757
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride
CID 171706886
1-[(3aR,4R,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hept-5-en-1-one
CID 171325379
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 166619804
(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone
CID 66120880
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone;dihydrochloride
CID 171325388
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-[(2-fluorophenyl)methyl]azetidin-3-yl]methanone;dihydrochloride
CID 171325784

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride (CID 171711970) is [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride is CCn1nc(C)cc1C(=O)N1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1C.Cl.
What is the InChIKey of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride?
The InChIKey is YUYRKKSAFBRPIJ-UEXRLZNCSA-N. The full InChI is InChI=1S/C20H26N4O.ClH/c1-4-24-18(9-14(3)22-24)20(25)23-12-15-10-21-11-17(15)19(23)16-8-6-5-7-13(16)2;/h5-9,15,17,19,21H,4,10-12H2,1-3H3;1H/t15-,17-,19+;/m0./s1.
What are the key properties of [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride?
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride has a molecular weight of 374.92 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 171711970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).