3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

C12H13N3O — CID 83849112

IUPAC3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESCOc1cccc(-c2n[nH]c3c2CNC3)c1
InChIInChI=1S/C12H13N3O/c1-16-9-4-2-3-8(5-9)12-10-6-13-7-11(10)14-15-12/h2-5,13H,6-7H2,1H3,(H,14,15)
InChIKeyWTIXGIUHCJDGPG-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.69
Rot. Bonds2

About 3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (PubChem CID 83849112) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
PubChem CID83849112
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESCOc1cccc(-c2n[nH]c3c2CNC3)c1
InChIInChI=1S/C12H13N3O/c1-16-9-4-2-3-8(5-9)12-10-6-13-7-11(10)14-15-12/h2-5,13H,6-7H2,1H3,(H,14,15)
InChIKeyWTIXGIUHCJDGPG-UHFFFAOYSA-N
XLogP1.69
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-(4-Methoxyphenyl)-1H-pyrazol-3-yl)piperidine
CID 1486801
3-(3-Methoxyphenyl)-1H-Pyrazole
CID 2736766
3-(3-Methoxyphenyl)-5-(Trifluoromethyl)-1h-Pyrazole
CID 22352557
3-(4-Methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 28750454
3-(3-Methoxyphenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrazole
CID 2768822
3-(3-Methoxyphenyl)-5-phenyl-1H-pyrazole
CID 44451716
3-(3,4-Dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 28750456
5-methoxy-3-(1,2,3,6-tetrahydropyridin-5-yl)-1H-indazole
CID 168941715
US11306096, Example 48
CID 130431085
US11306096, Example 44
CID 130431120
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-methylpiperidin-3-amine
CID 47621649
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-propan-2-ylpiperidin-4-amine
CID 56796529

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The IUPAC name of 3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (CID 83849112) is 3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The canonical SMILES for 3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is COc1cccc(-c2n[nH]c3c2CNC3)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The InChIKey is WTIXGIUHCJDGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-16-9-4-2-3-8(5-9)12-10-6-13-7-11(10)14-15-12/h2-5,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole has a molecular weight of 215.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 83849112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).