5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C18H22FN3O3 — CID 170421675

IUPAC5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)Cc1[nH]nc2c1C(c1ccc(F)cc1)N(C(CO)CO)C2=O
InChIInChI=1S/C18H22FN3O3/c1-10(2)7-14-15-16(21-20-14)18(25)22(13(8-23)9-24)17(15)11-3-5-12(19)6-4-11/h3-6,10,13,17,23-24H,7-9H2,1-2H3,(H,20,21)
InChIKeyZVBLHMIOUREROK-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.65
Rot. Bonds6

About 5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 170421675) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID170421675
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)Cc1[nH]nc2c1C(c1ccc(F)cc1)N(C(CO)CO)C2=O
InChIInChI=1S/C18H22FN3O3/c1-10(2)7-14-15-16(21-20-14)18(25)22(13(8-23)9-24)17(15)11-3-5-12(19)6-4-11/h3-6,10,13,17,23-24H,7-9H2,1-2H3,(H,20,21)
InChIKeyZVBLHMIOUREROK-UHFFFAOYSA-N
XLogP1.65
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 170421675) is 5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)Cc1[nH]nc2c1C(c1ccc(F)cc1)N(C(CO)CO)C2=O.
What is the InChIKey of 5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is ZVBLHMIOUREROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-10(2)7-14-15-16(21-20-14)18(25)22(13(8-23)9-24)17(15)11-3-5-12(19)6-4-11/h3-6,10,13,17,23-24H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 347.39 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 170421675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).