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

C28H28N4O3 — CID 91614549

IUPAC4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccc(-c2n[nH]c3c(O)n(-c4ccc(-c5cc(C)no5)cc4)c(C4CCCCC4)c23)cc1
InChIInChI=1S/C28H28N4O3/c1-17-16-23(35-31-17)18-8-12-21(13-9-18)32-27(20-6-4-3-5-7-20)24-25(29-30-26(24)28(32)33)19-10-14-22(34-2)15-11-19/h8-16,20,30,33H,3-7H2,1-2H3
InChIKeyMPKODVWVCICBHB-UHFFFAOYSA-N
MW468.56 g/mol
LogP6.75
Rot. Bonds5

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

4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol (PubChem CID 91614549) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol.

Molecular Properties

Compound Name4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
PubChem CID91614549
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccc(-c2n[nH]c3c(O)n(-c4ccc(-c5cc(C)no5)cc4)c(C4CCCCC4)c23)cc1
InChIInChI=1S/C28H28N4O3/c1-17-16-23(35-31-17)18-8-12-21(13-9-18)32-27(20-6-4-3-5-7-20)24-25(29-30-26(24)28(32)33)19-10-14-22(34-2)15-11-19/h8-16,20,30,33H,3-7H2,1-2H3
InChIKeyMPKODVWVCICBHB-UHFFFAOYSA-N
XLogP6.75
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The IUPAC name of 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol (CID 91614549) is 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol.
What is the SMILES notation for 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The canonical SMILES for 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol is COc1ccc(-c2n[nH]c3c(O)n(-c4ccc(-c5cc(C)no5)cc4)c(C4CCCCC4)c23)cc1.
What is the InChIKey of 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The InChIKey is MPKODVWVCICBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-17-16-23(35-31-17)18-8-12-21(13-9-18)32-27(20-6-4-3-5-7-20)24-25(29-30-26(24)28(32)33)19-10-14-22(34-2)15-11-19/h8-16,20,30,33H,3-7H2,1-2H3.
What are the key properties of 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol has a molecular weight of 468.56 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol is sourced from PubChem (CID 91614549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).