3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H22ClN3O4 — CID 135587034

IUPAC3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1
InChIInChI=1S/C25H22ClN3O4/c1-3-32-16-7-4-6-15(11-16)24-21-22(18-12-19(26)14(2)10-20(18)30)27-28-23(21)25(31)29(24)13-17-8-5-9-33-17/h4-12,24,30H,3,13H2,1-2H3,(H,27,28)
InChIKeyPMBMUGYYHYPHHC-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.48
Rot. Bonds6

About 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587034) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135587034
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1
InChIInChI=1S/C25H22ClN3O4/c1-3-32-16-7-4-6-15(11-16)24-21-22(18-12-19(26)14(2)10-20(18)30)27-28-23(21)25(31)29(24)13-17-8-5-9-33-17/h4-12,24,30H,3,13H2,1-2H3,(H,27,28)
InChIKeyPMBMUGYYHYPHHC-UHFFFAOYSA-N
XLogP5.48
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859420
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587044
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4894939
4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586885
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587273
3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669837
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-(2-hydroxyethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586674
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657010
4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786076
5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586264
(4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783822
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587251

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587034) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1.
What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is PMBMUGYYHYPHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-3-32-16-7-4-6-15(11-16)24-21-22(18-12-19(26)14(2)10-20(18)30)27-28-23(21)25(31)29(24)13-17-8-5-9-33-17/h4-12,24,30H,3,13H2,1-2H3,(H,27,28).
What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 463.92 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).