5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H31N3O3 — CID 43856534

IUPAC5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCCC2)cc1OC
InChIInChI=1S/C27H31N3O3/c1-4-33-21-15-14-19(16-22(21)32-3)26-23-24(18-12-10-17(2)11-13-18)28-29-25(23)27(31)30(26)20-8-6-5-7-9-20/h10-16,20,26H,4-9H2,1-3H3,(H,28,29)
InChIKeyXGTFCJGCDFHAFM-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.67
Rot. Bonds6

About 5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856534) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856534
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCCC2)cc1OC
InChIInChI=1S/C27H31N3O3/c1-4-33-21-15-14-19(16-22(21)32-3)26-23-24(18-12-10-17(2)11-13-18)28-29-25(23)27(31)30(26)20-8-6-5-7-9-20/h10-16,20,26H,4-9H2,1-3H3,(H,28,29)
InChIKeyXGTFCJGCDFHAFM-UHFFFAOYSA-N
XLogP5.67
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857011
5-cyclopentyl-4-(4-ethoxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855454
4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857016
5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856586
5-cyclopentyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856591
5-cyclopentyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857178
5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858725
5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856113
3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858257
5-cyclopentyl-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856224
4-(4-butoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856984
5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856903

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856534) is 5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCCC2)cc1OC.
What is the InChIKey of 5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XGTFCJGCDFHAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-4-33-21-15-14-19(16-22(21)32-3)26-23-24(18-12-10-17(2)11-13-18)28-29-25(23)27(31)30(26)20-8-6-5-7-9-20/h10-16,20,26H,4-9H2,1-3H3,(H,28,29).
What are the key properties of 5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 445.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).