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

C20H19ClFN3 — CID 3252475

IUPAC1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1c(Cl)cccc1-n1nc(-c2ccc(F)cc2)c2c1NCCCC2
InChIInChI=1S/C20H19ClFN3/c1-13-17(21)6-4-7-18(13)25-20-16(5-2-3-12-23-20)19(24-25)14-8-10-15(22)11-9-14/h4,6-11,23H,2-3,5,12H2,1H3
InChIKeyWLFBDQLBNORFEL-UHFFFAOYSA-N
MW355.84 g/mol
LogP5.39
Rot. Bonds2

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

1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3252475) has the molecular formula C20H19ClFN3 and a molecular weight of 355.84 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3252475
Molecular FormulaC20H19ClFN3
Molecular Weight355.84 g/mol
Exact Mass355.13
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1c(Cl)cccc1-n1nc(-c2ccc(F)cc2)c2c1NCCCC2
InChIInChI=1S/C20H19ClFN3/c1-13-17(21)6-4-7-18(13)25-20-16(5-2-3-12-23-20)19(24-25)14-8-10-15(22)11-9-14/h4,6-11,23H,2-3,5,12H2,1H3
InChIKeyWLFBDQLBNORFEL-UHFFFAOYSA-N
XLogP5.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.84
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3252475) is 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1c(Cl)cccc1-n1nc(-c2ccc(F)cc2)c2c1NCCCC2.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is WLFBDQLBNORFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3/c1-13-17(21)6-4-7-18(13)25-20-16(5-2-3-12-23-20)19(24-25)14-8-10-15(22)11-9-14/h4,6-11,23H,2-3,5,12H2,1H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 355.84 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3252475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).