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

C27H26N4O3 — CID 90685199

IUPAC4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccc(-c2n[nH]c3c(O)n(-c4ccc(-c5ccon5)cc4)c(C4CCCCC4)c23)cc1
InChIInChI=1S/C27H26N4O3/c1-33-21-13-9-18(10-14-21)24-23-25(29-28-24)27(32)31(26(23)19-5-3-2-4-6-19)20-11-7-17(8-12-20)22-15-16-34-30-22/h7-16,19,29,32H,2-6H2,1H3
InChIKeyKYPDEOFOWLTQCI-UHFFFAOYSA-N
MW454.53 g/mol
LogP6.44
Rot. Bonds5

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

4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol (PubChem CID 90685199) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol.

Molecular Properties

Compound Name4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
PubChem CID90685199
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol
SMILESCOc1ccc(-c2n[nH]c3c(O)n(-c4ccc(-c5ccon5)cc4)c(C4CCCCC4)c23)cc1
InChIInChI=1S/C27H26N4O3/c1-33-21-13-9-18(10-14-21)24-23-25(29-28-24)27(32)31(26(23)19-5-3-2-4-6-19)20-11-7-17(8-12-20)22-15-16-34-30-22/h7-16,19,29,32H,2-6H2,1H3
InChIKeyKYPDEOFOWLTQCI-UHFFFAOYSA-N
XLogP6.44
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.44
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-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The IUPAC name of 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol (CID 90685199) is 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol.
What is the SMILES notation for 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The canonical SMILES for 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol is COc1ccc(-c2n[nH]c3c(O)n(-c4ccc(-c5ccon5)cc4)c(C4CCCCC4)c23)cc1.
What is the InChIKey of 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
The InChIKey is KYPDEOFOWLTQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-33-21-13-9-18(10-14-21)24-23-25(29-28-24)27(32)31(26(23)19-5-3-2-4-6-19)20-11-7-17(8-12-20)22-15-16-34-30-22/h7-16,19,29,32H,2-6H2,1H3.
What are the key properties of 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol?
4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol has a molecular weight of 454.53 g/mol, XLogP of 6.44, 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-(1,2-oxazol-3-yl)phenyl]-1H-pyrrolo[3,4-c]pyrazol-6-ol is sourced from PubChem (CID 90685199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).