3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide

C22H23FN4O2 — CID 156634959

IUPAC3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide
SMILESCN1Cc2nn(Cc3cccc(OCCC(N)=O)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/C22H23FN4O2/c1-26-13-18-20(14-26)25-27(22(18)17-7-2-3-8-19(17)23)12-15-5-4-6-16(11-15)29-10-9-21(24)28/h2-8,11H,9-10,12-14H2,1H3,(H2,24,28)
InChIKeyZPLXNEDQXVCEDU-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.94
Rot. Bonds7

About 3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide

3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide (PubChem CID 156634959) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide.

Molecular Properties

Compound Name3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide
PubChem CID156634959
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide
SMILESCN1Cc2nn(Cc3cccc(OCCC(N)=O)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/C22H23FN4O2/c1-26-13-18-20(14-26)25-27(22(18)17-7-2-3-8-19(17)23)12-15-5-4-6-16(11-15)29-10-9-21(24)28/h2-8,11H,9-10,12-14H2,1H3,(H2,24,28)
InChIKeyZPLXNEDQXVCEDU-UHFFFAOYSA-N
XLogP2.94
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide?
The IUPAC name of 3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide (CID 156634959) is 3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide.
What is the SMILES notation for 3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide?
The canonical SMILES for 3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide is CN1Cc2nn(Cc3cccc(OCCC(N)=O)c3)c(-c3ccccc3F)c2C1.
What is the InChIKey of 3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide?
The InChIKey is ZPLXNEDQXVCEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-26-13-18-20(14-26)25-27(22(18)17-7-2-3-8-19(17)23)12-15-5-4-6-16(11-15)29-10-9-21(24)28/h2-8,11H,9-10,12-14H2,1H3,(H2,24,28).
What are the key properties of 3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide?
3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide has a molecular weight of 394.45 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenoxy]propanamide is sourced from PubChem (CID 156634959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).