3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H22ClN3O4 — CID 43857529

IUPAC3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C(C)C)cc(OC)c1O
InChIInChI=1S/C22H22ClN3O4/c1-11(2)26-20(13-9-15(29-3)21(27)16(10-13)30-4)17-18(24-25-19(17)22(26)28)12-5-7-14(23)8-6-12/h5-11,20,27H,1-4H3,(H,24,25)
InChIKeyLIVBWLFMPZHIQN-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.41
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857529) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857529
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C(C)C)cc(OC)c1O
InChIInChI=1S/C22H22ClN3O4/c1-11(2)26-20(13-9-15(29-3)21(27)16(10-13)30-4)17-18(24-25-19(17)22(26)28)12-5-7-14(23)8-6-12/h5-11,20,27H,1-4H3,(H,24,25)
InChIKeyLIVBWLFMPZHIQN-UHFFFAOYSA-N
XLogP4.41
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857767
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856469
3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3-imidazol-1-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857545
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857500
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857542
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858619
4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858899
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856474
3,4-diphenyl-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855100
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857505
5-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 3456601
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858605

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857529) is 3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2C(C)C)cc(OC)c1O.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is LIVBWLFMPZHIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-11(2)26-20(13-9-15(29-3)21(27)16(10-13)30-4)17-18(24-25-19(17)22(26)28)12-5-7-14(23)8-6-12/h5-11,20,27H,1-4H3,(H,24,25).
What are the key properties of 3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 427.89 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).