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

C25H25N5O3 — CID 91084449

IUPAC5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2cc(N)no2)cc1
InChIInChI=1S/C25H25N5O3/c1-25(2,3)23-20-21(27-28-23)24(31)30(22(20)16-7-5-6-8-17(16)32-4)15-11-9-14(10-12-15)18-13-19(26)29-33-18/h5-13,27,31H,1-4H3,(H2,26,29)
InChIKeyNYUMUKDJBHCZAR-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.27
Rot. Bonds4

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

5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol (PubChem CID 91084449) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol.

Molecular Properties

Compound Name5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol
PubChem CID91084449
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2cc(N)no2)cc1
InChIInChI=1S/C25H25N5O3/c1-25(2,3)23-20-21(27-28-23)24(31)30(22(20)16-7-5-6-8-17(16)32-4)15-11-9-14(10-12-15)18-13-19(26)29-33-18/h5-13,27,31H,1-4H3,(H2,26,29)
InChIKeyNYUMUKDJBHCZAR-UHFFFAOYSA-N
XLogP5.27
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The IUPAC name of 5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol (CID 91084449) is 5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol.
What is the SMILES notation for 5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The canonical SMILES for 5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol is COc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2cc(N)no2)cc1.
What is the InChIKey of 5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The InChIKey is NYUMUKDJBHCZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-25(2,3)23-20-21(27-28-23)24(31)30(22(20)16-7-5-6-8-17(16)32-4)15-11-9-14(10-12-15)18-13-19(26)29-33-18/h5-13,27,31H,1-4H3,(H2,26,29).
What are the key properties of 5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol has a molecular weight of 443.51 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-1,2-oxazol-5-yl)phenyl]-3-tert-butyl-4-(2-methoxyphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol is sourced from PubChem (CID 91084449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).