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

C19H16FN3O2 — CID 136784051

IUPAC(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(O)c(-c2n[nH]c3c2[C@H](c2ccc(F)cc2)N(C)C3=O)c1
InChIInChI=1S/C19H16FN3O2/c1-10-3-8-14(24)13(9-10)16-15-17(22-21-16)19(25)23(2)18(15)11-4-6-12(20)7-5-11/h3-9,18,24H,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyNTVUUXGUQMBWTF-SFHVURJKSA-N
MW337.35 g/mol
LogP3.40
Rot. Bonds2

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

(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136784051) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136784051
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(O)c(-c2n[nH]c3c2[C@H](c2ccc(F)cc2)N(C)C3=O)c1
InChIInChI=1S/C19H16FN3O2/c1-10-3-8-14(24)13(9-10)16-15-17(22-21-16)19(25)23(2)18(15)11-4-6-12(20)7-5-11/h3-9,18,24H,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyNTVUUXGUQMBWTF-SFHVURJKSA-N
XLogP3.40
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903088
(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135888267
(4R)-3-(2-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950905
(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-(4-ethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903039
(4R)-4-(4-ethylphenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783948
(4S)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783985
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657216
(4R)-4-(2-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903104
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903105
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136784051) is (4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(O)c(-c2n[nH]c3c2[C@H](c2ccc(F)cc2)N(C)C3=O)c1.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is NTVUUXGUQMBWTF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-10-3-8-14(24)13(9-10)16-15-17(22-21-16)19(25)23(2)18(15)11-4-6-12(20)7-5-11/h3-9,18,24H,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 337.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-methyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136784051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).