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

C27H31N3O2 — CID 43856903

IUPAC5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCCC2)c1
InChIInChI=1S/C27H31N3O2/c1-3-16-32-22-11-7-8-20(17-22)26-23-24(19-14-12-18(2)13-15-19)28-29-25(23)27(31)30(26)21-9-5-4-6-10-21/h7-8,11-15,17,21,26H,3-6,9-10,16H2,1-2H3,(H,28,29)
InChIKeyHCQQJYUQKPKXIY-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.05
Rot. Bonds6

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

5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856903) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856903
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCCC2)c1
InChIInChI=1S/C27H31N3O2/c1-3-16-32-22-11-7-8-20(17-22)26-23-24(19-14-12-18(2)13-15-19)28-29-25(23)27(31)30(26)21-9-5-4-6-10-21/h7-8,11-15,17,21,26H,3-6,9-10,16H2,1-2H3,(H,28,29)
InChIKeyHCQQJYUQKPKXIY-UHFFFAOYSA-N
XLogP6.05
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-butoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856984
5-cyclopentyl-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856224
4-(4-butoxy-3-methoxyphenyl)-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857011
4-(4-butoxy-3-methoxyphenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857016
5-cyclohexyl-4-(4-ethoxy-3-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856534
5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856586
5-cyclopentyl-3-(4-methylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857151
5-cyclopentyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856591
5-cyclopentyl-4-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856433
4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857200
4-(4-chlorophenyl)-5-cyclopentyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856670
4-(3-butoxyphenyl)-3-(4-methylphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856945

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856903) is 5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1cccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2C2CCCCC2)c1.
What is the InChIKey of 5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is HCQQJYUQKPKXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-3-16-32-22-11-7-8-20(17-22)26-23-24(19-14-12-18(2)13-15-19)28-29-25(23)27(31)30(26)21-9-5-4-6-10-21/h7-8,11-15,17,21,26H,3-6,9-10,16H2,1-2H3,(H,28,29).
What are the key properties of 5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 429.56 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-(4-methylphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).