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

C19H19FN4 — CID 155591398

IUPAC3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline
SMILESCN1Cc2nn(Cc3cccc(N)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/C19H19FN4/c1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(21)9-13)19(16)15-7-2-3-8-17(15)20/h2-9H,10-12,21H2,1H3
InChIKeyVOTXDWAZLLKNOU-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.27
Rot. Bonds3

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

3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline (PubChem CID 155591398) has the molecular formula C19H19FN4 and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline
PubChem CID155591398
Molecular FormulaC19H19FN4
Molecular Weight322.39 g/mol
Exact Mass322.16
IUPAC Name3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline
SMILESCN1Cc2nn(Cc3cccc(N)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/C19H19FN4/c1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(21)9-13)19(16)15-7-2-3-8-17(15)20/h2-9H,10-12,21H2,1H3
InChIKeyVOTXDWAZLLKNOU-UHFFFAOYSA-N
XLogP3.27
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-Fluorophenyl)-2-(6-Methylpyridin-2-Yl)-5,6-Dihydro-4h-Pyrrolo(1,2-B)Pyrazole
CID 5287525
3-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 21992681
(1S,3R)-N-((5-(3,5-difluorophenyl)-1,4-dimethyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45273537
2-[(3-Chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 155591338
US12391696, Example 1
CID 155591380
3-(2-Fluorophenyl)-5-methyl-2-(pyridin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 155591385
3-(2-Fluorophenyl)-5-methyl-2-[(3-nitrophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 155591403
2-Benzyl-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 168273272
1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanamine
CID 16188374
(1S,3R)-N-((5-(3,4-difluorophenyl)-1,4-dimethyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45270082
(R)-1-(2-fluorophenyl)-4-((S)-2-(1-phenyl-1H-pyrazol-3-yl)pyrrolidin-1-yl)butan-2-amine
CID 45487911
3-[3-[[3-(2-Fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenyl]benzonitrile
CID 168270783

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline?
The IUPAC name of 3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline (CID 155591398) is 3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline.
What is the SMILES notation for 3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline?
The canonical SMILES for 3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline is CN1Cc2nn(Cc3cccc(N)c3)c(-c3ccccc3F)c2C1.
What is the InChIKey of 3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline?
The InChIKey is VOTXDWAZLLKNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4/c1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(21)9-13)19(16)15-7-2-3-8-17(15)20/h2-9H,10-12,21H2,1H3.
What are the key properties of 3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline?
3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline has a molecular weight of 322.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline is sourced from PubChem (CID 155591398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).