3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

C20H19ClFN3 — CID 11739758

IUPAC3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESFc1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1
InChIInChI=1S/C20H19ClFN3/c21-16-6-4-15(5-7-16)20-18-8-10-23-11-9-19(18)25(24-20)13-14-2-1-3-17(22)12-14/h1-7,12,23H,8-11,13H2
InChIKeyWHGQWMKZHVRSLF-UHFFFAOYSA-N
MW355.84 g/mol
LogP4.08
Rot. Bonds3

About 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 11739758) has the molecular formula C20H19ClFN3 and a molecular weight of 355.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID11739758
Molecular FormulaC20H19ClFN3
Molecular Weight355.84 g/mol
Exact Mass355.13
IUPAC Name3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESFc1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1
InChIInChI=1S/C20H19ClFN3/c21-16-6-4-15(5-7-16)20-18-8-10-23-11-9-19(18)25(24-20)13-14-2-1-3-17(22)12-14/h1-7,12,23H,8-11,13H2
InChIKeyWHGQWMKZHVRSLF-UHFFFAOYSA-N
XLogP4.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 11739758) is 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is Fc1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is WHGQWMKZHVRSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3/c21-16-6-4-15(5-7-16)20-18-8-10-23-11-9-19(18)25(24-20)13-14-2-1-3-17(22)12-14/h1-7,12,23H,8-11,13H2.
What are the key properties of 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine has a molecular weight of 355.84 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 11739758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).