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

C22H22ClN3O3 — CID 135669534

IUPAC3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCOC)cc1
InChIInChI=1S/C22H22ClN3O3/c1-3-13-4-6-14(7-5-13)21-18-19(16-12-15(23)8-9-17(16)27)24-25-20(18)22(28)26(21)10-11-29-2/h4-9,12,21,27H,3,10-11H2,1-2H3,(H,24,25)
InChIKeyDOFVMESRSMVVAK-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.19
Rot. Bonds6

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

3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669534) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669534
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCOC)cc1
InChIInChI=1S/C22H22ClN3O3/c1-3-13-4-6-14(7-5-13)21-18-19(16-12-15(23)8-9-17(16)27)24-25-20(18)22(28)26(21)10-11-29-2/h4-9,12,21,27H,3,10-11H2,1-2H3,(H,24,25)
InChIKeyDOFVMESRSMVVAK-UHFFFAOYSA-N
XLogP4.19
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4971359
3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670158
3-(5-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669418
4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669631
3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669748
3-(5-chloro-2-hydroxyphenyl)-5-(2-methoxyethyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669541
3-(5-chloro-2-hydroxyphenyl)-4-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669725
(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810811
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-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670080

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669534) is 3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCc1ccc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2CCOC)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is DOFVMESRSMVVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-3-13-4-6-14(7-5-13)21-18-19(16-12-15(23)8-9-17(16)27)24-25-20(18)22(28)26(21)10-11-29-2/h4-9,12,21,27H,3,10-11H2,1-2H3,(H,24,25).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 411.89 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).