3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C28H31N5O3 — CID 58365592

IUPAC3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCN(C)CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C28H31N5O3/c1-28(2,3)26-23-24(29-30-26)27(34)33(19-12-10-18(11-13-19)21-14-16-36-31-21)25(23)20-8-6-7-9-22(20)35-17-15-32(4)5/h6-14,16,25H,15,17H2,1-5H3,(H,29,30)
InChIKeyAOODNRAQGKZQCH-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.05
Rot. Bonds7

About 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365592) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365592
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCN(C)CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C28H31N5O3/c1-28(2,3)26-23-24(29-30-26)27(34)33(19-12-10-18(11-13-19)21-14-16-36-31-21)25(23)20-8-6-7-9-22(20)35-17-15-32(4)5/h6-14,16,25H,15,17H2,1-5H3,(H,29,30)
InChIKeyAOODNRAQGKZQCH-UHFFFAOYSA-N
XLogP5.05
TPSA87.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365592) is 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CN(C)CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is AOODNRAQGKZQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-28(2,3)26-23-24(29-30-26)27(34)33(19-12-10-18(11-13-19)21-14-16-36-31-21)25(23)20-8-6-7-9-22(20)35-17-15-32(4)5/h6-14,16,25H,15,17H2,1-5H3,(H,29,30).
What are the key properties of 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 485.59 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-[2-(dimethylamino)ethoxy]phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).