1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C17H22N4 — CID 102681260

IUPAC1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cnn(-c2ccc(CN3CCCC4CNCC43)cc2)c1
InChIInChI=1S/C17H22N4/c1-3-15-11-18-12-17(15)20(9-1)13-14-4-6-16(7-5-14)21-10-2-8-19-21/h2,4-8,10,15,17-18H,1,3,9,11-13H2
InChIKeyQPNPYMQGXREFLE-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.06
Rot. Bonds3

About 1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681260) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681260
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cnn(-c2ccc(CN3CCCC4CNCC43)cc2)c1
InChIInChI=1S/C17H22N4/c1-3-15-11-18-12-17(15)20(9-1)13-14-4-6-16(7-5-14)21-10-2-8-19-21/h2,4-8,10,15,17-18H,1,3,9,11-13H2
InChIKeyQPNPYMQGXREFLE-UHFFFAOYSA-N
XLogP2.06
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
[1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]methanamine
CID 81492961
(2S)-2-(1,3-dioxolan-2-yl)-1-[(4-pyrazol-1-ylphenyl)methyl]piperidine
CID 95270190
1-[(4-ethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678074
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085
1-(furan-3-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677830
methyl 1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027872
N-methyl-1-[1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-2-yl]methanamine
CID 63250287
1-[(3-chloro-4-pyridinyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681930
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677898
1,3,5-trimethyl-4-[(2R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]pyrazole
CID 95611766
1-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazole
CID 146419273

Frequently Asked Questions

What is the IUPAC name of 1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681260) is 1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is c1cnn(-c2ccc(CN3CCCC4CNCC43)cc2)c1.
What is the InChIKey of 1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is QPNPYMQGXREFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-3-15-11-18-12-17(15)20(9-1)13-14-4-6-16(7-5-14)21-10-2-8-19-21/h2,4-8,10,15,17-18H,1,3,9,11-13H2.
What are the key properties of 1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 282.39 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).