3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C25H29N3O3 — CID 58365943

IUPAC3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H29N3O3/c1-15(2)31-17-13-11-16(12-14-17)28-22(18-9-7-8-10-19(18)30-6)20-21(24(28)29)26-27-23(20)25(3,4)5/h7-15,22H,1-6H3,(H,26,27)
InChIKeyKUSZBSACZKSBEU-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.25
Rot. Bonds5

About 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365943) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365943
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(OC(C)C)cc1
InChIInChI=1S/C25H29N3O3/c1-15(2)31-17-13-11-16(12-14-17)28-22(18-9-7-8-10-19(18)30-6)20-21(24(28)29)26-27-23(20)25(3,4)5/h7-15,22H,1-6H3,(H,26,27)
InChIKeyKUSZBSACZKSBEU-UHFFFAOYSA-N
XLogP5.25
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[4-(2-methoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 3826960
Ethyl 4-[4-(2,4-dimethoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 662514
Ethyl 4-[4-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-5-YL]benzoate
CID 663202
4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 663328
(2,4-Dihydrochromeno[4,3-c]pyrazol-3-yl)(pyrrolidin-1-yl)methanone
CID 16654607
3-Butyl-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58044957
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045045
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045132
3-Tert-butyl-4-(2-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045325
3-Tert-butyl-4-(2-ethoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365290
3-Tert-butyl-4-[2-(2-hydroxyethoxy)phenyl]-5-[4-(1,2-oxazol-3-yl)phenyl]-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365447
Ethyl 4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 58365762

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365943) is 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(OC(C)C)cc1.
What is the InChIKey of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is KUSZBSACZKSBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-15(2)31-17-13-11-16(12-14-17)28-22(18-9-7-8-10-19(18)30-6)20-21(24(28)29)26-27-23(20)25(3,4)5/h7-15,22H,1-6H3,(H,26,27).
What are the key properties of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 419.53 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).