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

C21H21ClFN3 — CID 3970487

IUPAC1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1cc(Cl)ccc1-n1nc(Cc2ccccc2F)c2c1NCCCC2
InChIInChI=1S/C21H21ClFN3/c1-14-12-16(22)9-10-20(14)26-21-17(7-4-5-11-24-21)19(25-26)13-15-6-2-3-8-18(15)23/h2-3,6,8-10,12,24H,4-5,7,11,13H2,1H3
InChIKeyJILJQKUVYMWLIK-UHFFFAOYSA-N
MW369.87 g/mol
LogP5.31
Rot. Bonds3

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

1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3970487) has the molecular formula C21H21ClFN3 and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3970487
Molecular FormulaC21H21ClFN3
Molecular Weight369.87 g/mol
Exact Mass369.14
IUPAC Name1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1cc(Cl)ccc1-n1nc(Cc2ccccc2F)c2c1NCCCC2
InChIInChI=1S/C21H21ClFN3/c1-14-12-16(22)9-10-20(14)26-21-17(7-4-5-11-24-21)19(25-26)13-15-6-2-3-8-18(15)23/h2-3,6,8-10,12,24H,4-5,7,11,13H2,1H3
InChIKeyJILJQKUVYMWLIK-UHFFFAOYSA-N
XLogP5.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.87
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3970487) is 1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cc1cc(Cl)ccc1-n1nc(Cc2ccccc2F)c2c1NCCCC2.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is JILJQKUVYMWLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3/c1-14-12-16(22)9-10-20(14)26-21-17(7-4-5-11-24-21)19(25-26)13-15-6-2-3-8-18(15)23/h2-3,6,8-10,12,24H,4-5,7,11,13H2,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 369.87 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3970487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).