(4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C13H22N4 — CID 113346118

IUPAC(4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1nn(C)cc1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H22N4/c1-10-12(6-16(2)15-10)8-17-7-11-4-3-5-14-13(11)9-17/h6,11,13-14H,3-5,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyQTZWUAMUMKKSAG-WCQYABFASA-N
MW234.35 g/mol
LogP0.91
Rot. Bonds2

About (4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 113346118) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is (4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID113346118
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name(4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1nn(C)cc1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H22N4/c1-10-12(6-16(2)15-10)8-17-7-11-4-3-5-14-13(11)9-17/h6,11,13-14H,3-5,7-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyQTZWUAMUMKKSAG-WCQYABFASA-N
XLogP0.91
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

3-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
CID 117682896
1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine
CID 70701199
2-methyl-2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine
CID 82418523
N-methyl-3-(1-methylpyrazol-4-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)propan-1-amine
CID 56908442
(3R,8aS)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92589902
(3R,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92606761
(3S,8aS)-2-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792493
(3S,8aS)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(2-methylsulfanylethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792497
(3R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110225820
1-((1-Methyl-1H-pyrazol-3-yl)methyl)-1,8-diazaspiro[4.5]decane
CID 118739025
dimethyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-3-yl}methyl)amine
CID 132398471
4-[1-[(1-Ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-1-methylpiperidine
CID 91921270

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 113346118) is (4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1nn(C)cc1CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is QTZWUAMUMKKSAG-WCQYABFASA-N. The full InChI is InChI=1S/C13H22N4/c1-10-12(6-16(2)15-10)8-17-7-11-4-3-5-14-13(11)9-17/h6,11,13-14H,3-5,7-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 234.35 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 113346118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).