3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H25ClFN3O4 — CID 135670067

IUPAC3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C28H25ClFN3O4/c1-3-36-22-12-7-17(13-23(22)37-4-2)27-24-25(20-14-18(29)8-11-21(20)34)31-32-26(24)28(35)33(27)15-16-5-9-19(30)10-6-16/h5-14,27,34H,3-4,15H2,1-2H3,(H,31,32)
InChIKeyNYFUDFSVKQKKRU-UHFFFAOYSA-N
MW521.98 g/mol
LogP6.12
Rot. Bonds8

About 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670067) has the molecular formula C28H25ClFN3O4 and a molecular weight of 521.98 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135670067
Molecular FormulaC28H25ClFN3O4
Molecular Weight521.98 g/mol
Exact Mass521.15
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1OCC
InChIInChI=1S/C28H25ClFN3O4/c1-3-36-22-12-7-17(13-23(22)37-4-2)27-24-25(20-14-18(29)8-11-21(20)34)31-32-26(24)28(35)33(27)15-16-5-9-19(30)10-6-16/h5-14,27,34H,3-4,15H2,1-2H3,(H,31,32)
InChIKeyNYFUDFSVKQKKRU-UHFFFAOYSA-N
XLogP6.12
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670044
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669506
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587231
3-(5-chloro-2-hydroxyphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670124
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669660
3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670045
3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670191
3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670078
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669635
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669661
3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670046
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669508

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135670067) is 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc1OCC.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is NYFUDFSVKQKKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O4/c1-3-36-22-12-7-17(13-23(22)37-4-2)27-24-25(20-14-18(29)8-11-21(20)34)31-32-26(24)28(35)33(27)15-16-5-9-19(30)10-6-16/h5-14,27,34H,3-4,15H2,1-2H3,(H,31,32).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 521.98 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).