3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol

C27H26N4O2 — CID 91568204

IUPAC3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C27H26N4O2/c1-27(2,3)25-22-23(29-30-25)26(32)31(24(22)19-9-5-6-11-21(19)33-4)18-14-12-17(13-15-18)20-10-7-8-16-28-20/h5-16,29,32H,1-4H3
InChIKeyONRJQYTZSWKBPV-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.09
Rot. Bonds4

About 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol

3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol (PubChem CID 91568204) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol.

Molecular Properties

Compound Name3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol
PubChem CID91568204
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C27H26N4O2/c1-27(2,3)25-22-23(29-30-25)26(32)31(24(22)19-9-5-6-11-21(19)33-4)18-14-12-17(13-15-18)20-10-7-8-16-28-20/h5-16,29,32H,1-4H3
InChIKeyONRJQYTZSWKBPV-UHFFFAOYSA-N
XLogP6.09
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The IUPAC name of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol (CID 91568204) is 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol.
What is the SMILES notation for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The canonical SMILES for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol is COc1ccccc1-c1c2c(C(C)(C)C)n[nH]c2c(O)n1-c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The InChIKey is ONRJQYTZSWKBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-27(2,3)25-22-23(29-30-25)26(32)31(24(22)19-9-5-6-11-21(19)33-4)18-14-12-17(13-15-18)20-10-7-8-16-28-20/h5-16,29,32H,1-4H3.
What are the key properties of 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol?
3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol has a molecular weight of 438.53 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-methoxyphenyl)-5-(4-pyridin-2-ylphenyl)-1H-pyrrolo[3,4-c]pyrazol-6-ol is sourced from PubChem (CID 91568204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).