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

C22H23N3O2 — CID 136903088

IUPAC(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C22H23N3O2/c1-4-11-25-21(15-8-5-13(2)6-9-15)18-19(23-24-20(18)22(25)27)16-12-14(3)7-10-17(16)26/h5-10,12,21,26H,4,11H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyJFEXDHXYBXOVMJ-NRFANRHFSA-N
MW361.45 g/mol
LogP4.35
Rot. Bonds4

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

(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136903088) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136903088
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C22H23N3O2/c1-4-11-25-21(15-8-5-13(2)6-9-15)18-19(23-24-20(18)22(25)27)16-12-14(3)7-10-17(16)26/h5-10,12,21,26H,4,11H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyJFEXDHXYBXOVMJ-NRFANRHFSA-N
XLogP4.35
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903095
(4R)-3-(2-hydroxy-5-methylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136711443
(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950905
3-(5-chloro-2-hydroxyphenyl)-4-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669725
(4R)-4-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903039
(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903060
(4R)-4-(2-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903104
4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669631
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903105
(4S)-3-(2-hydroxy-4-methylphenyl)-5-(2-methoxyethyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784041
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950892
(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784051

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136903088) is (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JFEXDHXYBXOVMJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-4-11-25-21(15-8-5-13(2)6-9-15)18-19(23-24-20(18)22(25)27)16-12-14(3)7-10-17(16)26/h5-10,12,21,26H,4,11H2,1-3H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 361.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136903088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).