2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate

C25H31N3O2 — CID 175790363

IUPAC2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate
SMILESCC(C)(C)OC=O.Cc1ccccc1-c1c2c(nn1Cc1ccccc1)CN(C)C2
InChIInChI=1S/C20H21N3.C5H10O2/c1-15-8-6-7-11-17(15)20-18-13-22(2)14-19(18)21-23(20)12-16-9-4-3-5-10-16;1-5(2,3)7-4-6/h3-11H,12-14H2,1-2H3;4H,1-3H3
InChIKeyOHHPYRLODNYWEB-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.81
Rot. Bonds4

About 2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate

2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate (PubChem CID 175790363) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate.

Molecular Properties

Compound Name2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate
PubChem CID175790363
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate
SMILESCC(C)(C)OC=O.Cc1ccccc1-c1c2c(nn1Cc1ccccc1)CN(C)C2
InChIInChI=1S/C20H21N3.C5H10O2/c1-15-8-6-7-11-17(15)20-18-13-22(2)14-19(18)21-23(20)12-16-9-4-3-5-10-16;1-5(2,3)7-4-6/h3-11H,12-14H2,1-2H3;4H,1-3H3
InChIKeyOHHPYRLODNYWEB-UHFFFAOYSA-N
XLogP4.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate?
The IUPAC name of 2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate (CID 175790363) is 2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate.
What is the SMILES notation for 2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate?
The canonical SMILES for 2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate is CC(C)(C)OC=O.Cc1ccccc1-c1c2c(nn1Cc1ccccc1)CN(C)C2.
What is the InChIKey of 2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate?
The InChIKey is OHHPYRLODNYWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3.C5H10O2/c1-15-8-6-7-11-17(15)20-18-13-22(2)14-19(18)21-23(20)12-16-9-4-3-5-10-16;1-5(2,3)7-4-6/h3-11H,12-14H2,1-2H3;4H,1-3H3.
What are the key properties of 2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate?
2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate has a molecular weight of 405.54 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methyl-3-(2-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;tert-butyl formate is sourced from PubChem (CID 175790363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).