1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C20H29N3 — CID 4028965

IUPAC1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCC(CC)c1nn(-c2cccc(C)c2C)c2c1CCCCN2
InChIInChI=1S/C20H29N3/c1-5-16(6-2)19-17-11-7-8-13-21-20(17)23(22-19)18-12-9-10-14(3)15(18)4/h9-10,12,16,21H,5-8,11,13H2,1-4H3
InChIKeyOCWZNPAPRVMSMR-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.14
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4028965) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4028965
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Name1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCC(CC)c1nn(-c2cccc(C)c2C)c2c1CCCCN2
InChIInChI=1S/C20H29N3/c1-5-16(6-2)19-17-11-7-8-13-21-20(17)23(22-19)18-12-9-10-14(3)15(18)4/h9-10,12,16,21H,5-8,11,13H2,1-4H3
InChIKeyOCWZNPAPRVMSMR-UHFFFAOYSA-N
XLogP5.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4028965) is 1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCC(CC)c1nn(-c2cccc(C)c2C)c2c1CCCCN2.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is OCWZNPAPRVMSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3/c1-5-16(6-2)19-17-11-7-8-13-21-20(17)23(22-19)18-12-9-10-14(3)15(18)4/h9-10,12,16,21H,5-8,11,13H2,1-4H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 311.47 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4028965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).