[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone

C26H24N6O — CID 52916928

IUPAC[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccccc1-n1cccn1)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1
InChIInChI=1S/C26H24N6O/c33-25(22-9-4-5-10-24(22)32-14-6-12-28-32)30-15-20-17-31(18-21(20)16-30)26-27-13-11-23(29-26)19-7-2-1-3-8-19/h1-14,20-21H,15-18H2
InChIKeyBFBYOANVYPIWQB-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.54
Rot. Bonds4

About [2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone

[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 52916928) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is [2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID52916928
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESO=C(c1ccccc1-n1cccn1)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1
InChIInChI=1S/C26H24N6O/c33-25(22-9-4-5-10-24(22)32-14-6-12-28-32)30-15-20-17-31(18-21(20)16-30)26-27-13-11-23(29-26)19-7-2-1-3-8-19/h1-14,20-21H,15-18H2
InChIKeyBFBYOANVYPIWQB-UHFFFAOYSA-N
XLogP3.54
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 52916928) is [2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone is O=C(c1ccccc1-n1cccn1)N1CC2CN(c3nccc(-c4ccccc4)n3)CC2C1.
What is the InChIKey of [2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is BFBYOANVYPIWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c33-25(22-9-4-5-10-24(22)32-14-6-12-28-32)30-15-20-17-31(18-21(20)16-30)26-27-13-11-23(29-26)19-7-2-1-3-8-19/h1-14,20-21H,15-18H2.
What are the key properties of [2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone?
[2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 436.52 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 52916928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).