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

C27H28N4O3 — CID 58365901

IUPAC3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)Oc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H28N4O3/c1-16(2)34-21-9-7-6-8-19(21)24-22-23(28-29-25(22)27(3,4)5)26(32)31(24)18-12-10-17(11-13-18)20-14-15-33-30-20/h6-16,24H,1-5H3,(H,28,29)
InChIKeyKSPMIQNTDYYZMP-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.90
Rot. Bonds5

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

3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365901) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365901
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)Oc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H28N4O3/c1-16(2)34-21-9-7-6-8-19(21)24-22-23(28-29-25(22)27(3,4)5)26(32)31(24)18-12-10-17(11-13-18)20-14-15-33-30-20/h6-16,24H,1-5H3,(H,28,29)
InChIKeyKSPMIQNTDYYZMP-UHFFFAOYSA-N
XLogP5.90
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 58045031
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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365901) is 3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)Oc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is KSPMIQNTDYYZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-16(2)34-21-9-7-6-8-19(21)24-22-23(28-29-25(22)27(3,4)5)26(32)31(24)18-12-10-17(11-13-18)20-14-15-33-30-20/h6-16,24H,1-5H3,(H,28,29).
What are the key properties of 3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 456.55 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(1,2-oxazol-3-yl)phenyl]-4-(2-propan-2-yloxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).