3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol

C25H25N5O3 — CID 91369332

IUPAC3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2noc(C)n2)cc1
InChIInChI=1S/C25H25N5O3/c1-14-26-23(29-33-14)15-10-12-16(13-11-15)30-21(17-8-6-7-9-18(17)32-5)19-20(24(30)31)27-28-22(19)25(2,3)4/h6-13,27,31H,1-5H3
InChIKeyLIVVLAZAQZXKSL-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.39
Rot. Bonds4

About 3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol

3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol (PubChem CID 91369332) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol.

Molecular Properties

Compound Name3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
PubChem CID91369332
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2noc(C)n2)cc1
InChIInChI=1S/C25H25N5O3/c1-14-26-23(29-33-14)15-10-12-16(13-11-15)30-21(17-8-6-7-9-18(17)32-5)19-20(24(30)31)27-28-22(19)25(2,3)4/h6-13,27,31H,1-5H3
InChIKeyLIVVLAZAQZXKSL-UHFFFAOYSA-N
XLogP5.39
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol (CID 91369332) is 3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol.
What is the SMILES notation for 3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The canonical SMILES for 3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol is COc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2noc(C)n2)cc1.
What is the InChIKey of 3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The InChIKey is LIVVLAZAQZXKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-14-26-23(29-33-14)15-10-12-16(13-11-15)30-21(17-8-6-7-9-18(17)32-5)19-20(24(30)31)27-28-22(19)25(2,3)4/h6-13,27,31H,1-5H3.
What are the key properties of 3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol has a molecular weight of 443.51 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-methoxyphenyl)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol is sourced from PubChem (CID 91369332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).