1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one

C26H26N4O — CID 90501787

IUPAC1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1Cc2nn(-c3cccc(C)c3)c(-n3cccc3)c2C1)c1ccccc1
InChIInChI=1S/C26H26N4O/c1-3-22(20-11-5-4-6-12-20)26(31)29-17-23-24(18-29)27-30(21-13-9-10-19(2)16-21)25(23)28-14-7-8-15-28/h4-16,22H,3,17-18H2,1-2H3
InChIKeyPADYNNLIMXBZJF-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.01
Rot. Bonds5

About 1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one

1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one (PubChem CID 90501787) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one
PubChem CID90501787
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1Cc2nn(-c3cccc(C)c3)c(-n3cccc3)c2C1)c1ccccc1
InChIInChI=1S/C26H26N4O/c1-3-22(20-11-5-4-6-12-20)26(31)29-17-23-24(18-29)27-30(21-13-9-10-19(2)16-21)25(23)28-14-7-8-15-28/h4-16,22H,3,17-18H2,1-2H3
InChIKeyPADYNNLIMXBZJF-UHFFFAOYSA-N
XLogP5.01
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one (CID 90501787) is 1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one is CCC(C(=O)N1Cc2nn(-c3cccc(C)c3)c(-n3cccc3)c2C1)c1ccccc1.
What is the InChIKey of 1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one?
The InChIKey is PADYNNLIMXBZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-3-22(20-11-5-4-6-12-20)26(31)29-17-23-24(18-29)27-30(21-13-9-10-19(2)16-21)25(23)28-14-7-8-15-28/h4-16,22H,3,17-18H2,1-2H3.
What are the key properties of 1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one?
1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one has a molecular weight of 410.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 90501787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).