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

C24H24ClN3O2 — CID 43857433

IUPAC3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C24H24ClN3O2/c1-30-19-13-9-16(10-14-19)23-20-21(15-7-11-17(25)12-8-15)26-27-22(20)24(29)28(23)18-5-3-2-4-6-18/h7-14,18,23H,2-6H2,1H3,(H,26,27)
InChIKeyMPBBOZPNKNYJQZ-UHFFFAOYSA-N
MW421.93 g/mol
LogP5.62
Rot. Bonds4

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

3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857433) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857433
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C24H24ClN3O2/c1-30-19-13-9-16(10-14-19)23-20-21(15-7-11-17(25)12-8-15)26-27-22(20)24(29)28(23)18-5-3-2-4-6-18/h7-14,18,23H,2-6H2,1H3,(H,26,27)
InChIKeyMPBBOZPNKNYJQZ-UHFFFAOYSA-N
XLogP5.62
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857433) is 3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MPBBOZPNKNYJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-30-19-13-9-16(10-14-19)23-20-21(15-7-11-17(25)12-8-15)26-27-22(20)24(29)28(23)18-5-3-2-4-6-18/h7-14,18,23H,2-6H2,1H3,(H,26,27).
What are the key properties of 3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 421.93 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).