3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H22ClN3O4 — CID 4859672

IUPAC3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccc(O)c(OC)c1
InChIInChI=1S/C22H22ClN3O4/c1-4-7-26-21(12-5-6-15(27)17(9-12)30-3)18-19(24-25-20(18)22(26)29)13-10-14(23)11(2)8-16(13)28/h5-6,8-10,21,27-28H,4,7H2,1-3H3,(H,24,25)
InChIKeyQIFZAHFTFUSFHH-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.41
Rot. Bonds5

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4859672) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4859672
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccc(O)c(OC)c1
InChIInChI=1S/C22H22ClN3O4/c1-4-7-26-21(12-5-6-15(27)17(9-12)30-3)18-19(24-25-20(18)22(26)29)13-10-14(23)11(2)8-16(13)28/h5-6,8-10,21,27-28H,4,7H2,1-3H3,(H,24,25)
InChIKeyQIFZAHFTFUSFHH-UHFFFAOYSA-N
XLogP4.41
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4859672) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2C1c1ccc(O)c(OC)c1.
What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is QIFZAHFTFUSFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-4-7-26-21(12-5-6-15(27)17(9-12)30-3)18-19(24-25-20(18)22(26)29)13-10-14(23)11(2)8-16(13)28/h5-6,8-10,21,27-28H,4,7H2,1-3H3,(H,24,25).
What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 427.89 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 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-(4-hydroxy-3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4859672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).