[(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone

C24H22N6O2 — CID 171674434

IUPAC[(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CC[C@H]2[C@H]1CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H22N6O2/c31-23(16-6-7-17-19(12-16)26-14-25-17)29-10-8-22-21(29)9-11-30(22)24(32)20-13-18(27-28-20)15-4-2-1-3-5-15/h1-7,12-14,21-22H,8-11H2,(H,25,26)(H,27,28)/t21-,22+/m0/s1
InChIKeyBCCUPKIKGGDQJZ-FCHUYYIVSA-N
MW426.48 g/mol
LogP3.08
Rot. Bonds3

About [(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone

[(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone (PubChem CID 171674434) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is [(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone
PubChem CID171674434
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name[(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CC[C@H]2[C@H]1CCN2C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H22N6O2/c31-23(16-6-7-17-19(12-16)26-14-25-17)29-10-8-22-21(29)9-11-30(22)24(32)20-13-18(27-28-20)15-4-2-1-3-5-15/h1-7,12-14,21-22H,8-11H2,(H,25,26)(H,27,28)/t21-,22+/m0/s1
InChIKeyBCCUPKIKGGDQJZ-FCHUYYIVSA-N
XLogP3.08
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 90566646
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CID 97243375

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone?
The IUPAC name of [(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone (CID 171674434) is [(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone is O=C(c1cc(-c2ccccc2)n[nH]1)N1CC[C@H]2[C@H]1CCN2C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of [(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone?
The InChIKey is BCCUPKIKGGDQJZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H22N6O2/c31-23(16-6-7-17-19(12-16)26-14-25-17)29-10-8-22-21(29)9-11-30(22)24(32)20-13-18(27-28-20)15-4-2-1-3-5-15/h1-7,12-14,21-22H,8-11H2,(H,25,26)(H,27,28)/t21-,22+/m0/s1.
What are the key properties of [(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone?
[(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone has a molecular weight of 426.48 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-4-(3-phenyl-1H-pyrazole-5-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(3H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 171674434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).