[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride

C21H29ClN4O — CID 171712216

IUPAC[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)c3cnn(C(C)C)c3)C[C@@H]2CN1C.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-14(2)25-12-16(9-22-25)21(26)24-11-17-10-23(4)20(19(17)13-24)18-8-6-5-7-15(18)3;/h5-9,12,14,17,19-20H,10-11,13H2,1-4H3;1H/t17-,19+,20-;/m0./s1
InChIKeyVHOCNWRZSJSHQA-HYGWFALKSA-N
MW388.94 g/mol
LogP3.57
Rot. Bonds3

About [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride

[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride (PubChem CID 171712216) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride
PubChem CID171712216
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)c3cnn(C(C)C)c3)C[C@@H]2CN1C.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-14(2)25-12-16(9-22-25)21(26)24-11-17-10-23(4)20(19(17)13-24)18-8-6-5-7-15(18)3;/h5-9,12,14,17,19-20H,10-11,13H2,1-4H3;1H/t17-,19+,20-;/m0./s1
InChIKeyVHOCNWRZSJSHQA-HYGWFALKSA-N
XLogP3.57
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride?
The IUPAC name of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride (CID 171712216) is [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)c3cnn(C(C)C)c3)C[C@@H]2CN1C.Cl.
What is the InChIKey of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride?
The InChIKey is VHOCNWRZSJSHQA-HYGWFALKSA-N. The full InChI is InChI=1S/C21H28N4O.ClH/c1-14(2)25-12-16(9-22-25)21(26)24-11-17-10-23(4)20(19(17)13-24)18-8-6-5-7-15(18)3;/h5-9,12,14,17,19-20H,10-11,13H2,1-4H3;1H/t17-,19+,20-;/m0./s1.
What are the key properties of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride?
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 171712216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).