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

C27H23ClFN3O5 — CID 135670045

IUPAC3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C27H23ClFN3O5/c1-35-20-10-15(11-21(36-2)26(20)37-3)25-22-23(18-12-16(28)6-9-19(18)33)30-31-24(22)27(34)32(25)13-14-4-7-17(29)8-5-14/h4-12,25,33H,13H2,1-3H3,(H,30,31)
InChIKeyWLTNBBFPFOIIKB-UHFFFAOYSA-N
MW523.95 g/mol
LogP5.35
Rot. Bonds7

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

3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670045) has the molecular formula C27H23ClFN3O5 and a molecular weight of 523.95 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135670045
Molecular FormulaC27H23ClFN3O5
Molecular Weight523.95 g/mol
Exact Mass523.13
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C27H23ClFN3O5/c1-35-20-10-15(11-21(36-2)26(20)37-3)25-22-23(18-12-16(28)6-9-19(18)33)30-31-24(22)27(34)32(25)13-14-4-7-17(29)8-5-14/h4-12,25,33H,13H2,1-3H3,(H,30,31)
InChIKeyWLTNBBFPFOIIKB-UHFFFAOYSA-N
XLogP5.35
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.95
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670067
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)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670080
5-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675302
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670127
5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669926
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669956
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)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669973
3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670158

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 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) is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WLTNBBFPFOIIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O5/c1-35-20-10-15(11-21(36-2)26(20)37-3)25-22-23(18-12-16(28)6-9-19(18)33)30-31-24(22)27(34)32(25)13-14-4-7-17(29)8-5-14/h4-12,25,33H,13H2,1-3H3,(H,30,31).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 523.95 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).