1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C19H27N3 — CID 3609030

IUPAC1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCCc1nn(-c2ccccc2C(C)C)c2c1CCCCN2
InChIInChI=1S/C19H27N3/c1-4-9-17-16-11-7-8-13-20-19(16)22(21-17)18-12-6-5-10-15(18)14(2)3/h5-6,10,12,14,20H,4,7-9,11,13H2,1-3H3
InChIKeyGQTNDLZABZECOW-UHFFFAOYSA-N
MW297.45 g/mol
LogP4.70
Rot. Bonds4

About 1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3609030) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3609030
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCCc1nn(-c2ccccc2C(C)C)c2c1CCCCN2
InChIInChI=1S/C19H27N3/c1-4-9-17-16-11-7-8-13-20-19(16)22(21-17)18-12-6-5-10-15(18)14(2)3/h5-6,10,12,14,20H,4,7-9,11,13H2,1-3H3
InChIKeyGQTNDLZABZECOW-UHFFFAOYSA-N
XLogP4.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3609030) is 1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCCc1nn(-c2ccccc2C(C)C)c2c1CCCCN2.
What is the InChIKey of 1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is GQTNDLZABZECOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3/c1-4-9-17-16-11-7-8-13-20-19(16)22(21-17)18-12-6-5-10-15(18)14(2)3/h5-6,10,12,14,20H,4,7-9,11,13H2,1-3H3.
What are the key properties of 1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 297.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3609030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).