1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one

C21H20FN3O2 — CID 11280016

IUPAC1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one
SMILESO=C(C(CCO)c1ccccc1)N1Cc2[nH]nc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H20FN3O2/c22-16-8-6-15(7-9-16)20-18-12-25(13-19(18)23-24-20)21(27)17(10-11-26)14-4-2-1-3-5-14/h1-9,17,26H,10-13H2,(H,23,24)
InChIKeyBTQHPOWDFPTJSR-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.22
Rot. Bonds5

About 1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one

1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one (PubChem CID 11280016) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one
PubChem CID11280016
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one
SMILESO=C(C(CCO)c1ccccc1)N1Cc2[nH]nc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H20FN3O2/c22-16-8-6-15(7-9-16)20-18-12-25(13-19(18)23-24-20)21(27)17(10-11-26)14-4-2-1-3-5-14/h1-9,17,26H,10-13H2,(H,23,24)
InChIKeyBTQHPOWDFPTJSR-UHFFFAOYSA-N
XLogP3.22
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one (CID 11280016) is 1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one is O=C(C(CCO)c1ccccc1)N1Cc2[nH]nc(-c3ccc(F)cc3)c2C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one?
The InChIKey is BTQHPOWDFPTJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c22-16-8-6-15(7-9-16)20-18-12-25(13-19(18)23-24-20)21(27)17(10-11-26)14-4-2-1-3-5-14/h1-9,17,26H,10-13H2,(H,23,24).
What are the key properties of 1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one?
1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one has a molecular weight of 365.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-4-hydroxy-2-phenylbutan-1-one is sourced from PubChem (CID 11280016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).