4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H26N4O3 — CID 58045224

IUPAC4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(C2CCCCC2)N(c2ccc(-c4ccon4)cc2)C3=O)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/h7-16,19,26H,2-6H2,1H3,(H,28,29)
InChIKeyWNHICKUSRNXTNF-UHFFFAOYSA-N
MW454.53 g/mol
LogP6.02
Rot. Bonds5

About 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 58045224) 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]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID58045224
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(C2CCCCC2)N(c2ccc(-c4ccon4)cc2)C3=O)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/h7-16,19,26H,2-6H2,1H3,(H,28,29)
InChIKeyWNHICKUSRNXTNF-UHFFFAOYSA-N
XLogP6.02
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 58045224) is 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(C2CCCCC2)N(c2ccc(-c4ccon4)cc2)C3=O)cc1.
What is the InChIKey of 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WNHICKUSRNXTNF-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/h7-16,19,26H,2-6H2,1H3,(H,28,29).
What are the key properties of 4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-cyclohexyl-3-(4-methoxyphenyl)-5-[4-(1,2-oxazol-3-yl)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 454.53 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 58045224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).