1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C20H22N4 — CID 4014106

IUPAC1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccccc1-n1nc(Cc2ccccn2)c2c1NCCCC2
InChIInChI=1S/C20H22N4/c1-15-8-2-3-11-19(15)24-20-17(10-5-7-13-22-20)18(23-24)14-16-9-4-6-12-21-16/h2-4,6,8-9,11-12,22H,5,7,10,13-14H2,1H3
InChIKeyULLMVGYCZOHTMA-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.91
Rot. Bonds3

About 1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4014106) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4014106
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccccc1-n1nc(Cc2ccccn2)c2c1NCCCC2
InChIInChI=1S/C20H22N4/c1-15-8-2-3-11-19(15)24-20-17(10-5-7-13-22-20)18(23-24)14-16-9-4-6-12-21-16/h2-4,6,8-9,11-12,22H,5,7,10,13-14H2,1H3
InChIKeyULLMVGYCZOHTMA-UHFFFAOYSA-N
XLogP3.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4014106) is 1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cc1ccccc1-n1nc(Cc2ccccn2)c2c1NCCCC2.
What is the InChIKey of 1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is ULLMVGYCZOHTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-15-8-2-3-11-19(15)24-20-17(10-5-7-13-22-20)18(23-24)14-16-9-4-6-12-21-16/h2-4,6,8-9,11-12,22H,5,7,10,13-14H2,1H3.
What are the key properties of 1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 318.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4014106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).