2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C22H26N6 — CID 166603801

IUPAC2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cnn(CCN2CC3CN(c4cnc(-c5ccccc5)cn4)CC3C2)c1
InChIInChI=1S/C22H26N6/c1-17-9-25-28(12-17)8-7-26-13-19-15-27(16-20(19)14-26)22-11-23-21(10-24-22)18-5-3-2-4-6-18/h2-6,9-12,19-20H,7-8,13-16H2,1H3
InChIKeyBSXYRAXPKAADQW-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.72
Rot. Bonds5

About 2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 166603801) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID166603801
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cnn(CCN2CC3CN(c4cnc(-c5ccccc5)cn4)CC3C2)c1
InChIInChI=1S/C22H26N6/c1-17-9-25-28(12-17)8-7-26-13-19-15-27(16-20(19)14-26)22-11-23-21(10-24-22)18-5-3-2-4-6-18/h2-6,9-12,19-20H,7-8,13-16H2,1H3
InChIKeyBSXYRAXPKAADQW-UHFFFAOYSA-N
XLogP2.72
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 166603801) is 2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1cnn(CCN2CC3CN(c4cnc(-c5ccccc5)cn4)CC3C2)c1.
What is the InChIKey of 2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is BSXYRAXPKAADQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-17-9-25-28(12-17)8-7-26-13-19-15-27(16-20(19)14-26)22-11-23-21(10-24-22)18-5-3-2-4-6-18/h2-6,9-12,19-20H,7-8,13-16H2,1H3.
What are the key properties of 2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 374.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpyrazol-1-yl)ethyl]-5-(5-phenylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 166603801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).