3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

C16H20FN5 — CID 130431117

IUPAC3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESCN1CCN(c2ccc(-c3n[nH]c4c3CNC4)c(F)c2)CC1
InChIInChI=1S/C16H20FN5/c1-21-4-6-22(7-5-21)11-2-3-12(14(17)8-11)16-13-9-18-10-15(13)19-20-16/h2-3,8,18H,4-7,9-10H2,1H3,(H,19,20)
InChIKeyHZNBRGNINMCIAB-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.57
Rot. Bonds2

About 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (PubChem CID 130431117) has the molecular formula C16H20FN5 and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
PubChem CID130431117
Molecular FormulaC16H20FN5
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESCN1CCN(c2ccc(-c3n[nH]c4c3CNC4)c(F)c2)CC1
InChIInChI=1S/C16H20FN5/c1-21-4-6-22(7-5-21)11-2-3-12(14(17)8-11)16-13-9-18-10-15(13)19-20-16/h2-3,8,18H,4-7,9-10H2,1H3,(H,19,20)
InChIKeyHZNBRGNINMCIAB-UHFFFAOYSA-N
XLogP1.57
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole with MolForge

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Related Compounds

1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
3-(2-methoxy-5-methylphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 83850261
3-(2,3,4-trifluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 82588751
N-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 142540685
1-(3,5-difluoro-4-methylphenyl)-4-methylpiperazine;ethane
CID 177032628
2,7-bis(4-methylpiperazin-1-yl)fluoren-9-one
CID 57403295
5-(2,4-difluorophenyl)-2-methyl-8-(4-methylpiperazin-1-yl)-1,3-dihydro-2-benzazepine
CID 66964749
5-(2-fluoro-6-methoxyphenyl)-3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062379
1-(3,4-dimethylphenyl)-4-methylpiperazine
CID 21363783
[4-(4-fluorophenyl)piperazin-1-yl]-(7-methoxy-4,5-dihydro-2H-benzo[g]indazol-3-yl)methanone
CID 20954094
3-(2,4-difluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-2H-indazole
CID 141167862
2-(4-bromo-2-fluorophenyl)pyrimidine;2-(2-fluoro-4-piperazin-1-ylphenyl)pyrimidine;piperazine
CID 159739671

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The IUPAC name of 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (CID 130431117) is 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The canonical SMILES for 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is CN1CCN(c2ccc(-c3n[nH]c4c3CNC4)c(F)c2)CC1.
What is the InChIKey of 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The InChIKey is HZNBRGNINMCIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5/c1-21-4-6-22(7-5-21)11-2-3-12(14(17)8-11)16-13-9-18-10-15(13)19-20-16/h2-3,8,18H,4-7,9-10H2,1H3,(H,19,20).
What are the key properties of 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole has a molecular weight of 301.37 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 130431117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).