5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H24ClN3O3 — CID 135669894

IUPAC5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H24ClN3O3/c1-2-14-34-20-11-8-18(9-12-20)26-23-24(21-15-19(28)10-13-22(21)32)29-30-25(23)27(33)31(26)16-17-6-4-3-5-7-17/h3-13,15,26,32H,2,14,16H2,1H3,(H,29,30)
InChIKeyBFWRRJUHNGONRR-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.97
Rot. Bonds7

About 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669894) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669894
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C27H24ClN3O3/c1-2-14-34-20-11-8-18(9-12-20)26-23-24(21-15-19(28)10-13-22(21)32)29-30-25(23)27(33)31(26)16-17-6-4-3-5-7-17/h3-13,15,26,32H,2,14,16H2,1H3,(H,29,30)
InChIKeyBFWRRJUHNGONRR-UHFFFAOYSA-N
XLogP5.97
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669972
3-(5-chloro-2-hydroxyphenyl)-5-[(2-chlorophenyl)methyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670003
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670111
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670080
3-(5-chloro-2-hydroxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670264
3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669748
3-(2-hydroxyphenyl)-4-(4-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546771
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670113
3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669513
3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669462
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669947
3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670044

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669894) is 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is BFWRRJUHNGONRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-2-14-34-20-11-8-18(9-12-20)26-23-24(21-15-19(28)10-13-22(21)32)29-30-25(23)27(33)31(26)16-17-6-4-3-5-7-17/h3-13,15,26,32H,2,14,16H2,1H3,(H,29,30).
What are the key properties of 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 473.96 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).