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

C20H19ClFN3 — CID 4315412

IUPAC3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccccc1-n1nc(-c2ccc(F)cc2Cl)c2c1NCCCC2
InChIInChI=1S/C20H19ClFN3/c1-13-6-2-3-8-18(13)25-20-16(7-4-5-11-23-20)19(24-25)15-10-9-14(22)12-17(15)21/h2-3,6,8-10,12,23H,4-5,7,11H2,1H3
InChIKeyJWQCFZSJCOZVGJ-UHFFFAOYSA-N
MW355.84 g/mol
LogP5.39
Rot. Bonds2

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

3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4315412) has the molecular formula C20H19ClFN3 and a molecular weight of 355.84 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4315412
Molecular FormulaC20H19ClFN3
Molecular Weight355.84 g/mol
Exact Mass355.13
IUPAC Name3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccccc1-n1nc(-c2ccc(F)cc2Cl)c2c1NCCCC2
InChIInChI=1S/C20H19ClFN3/c1-13-6-2-3-8-18(13)25-20-16(7-4-5-11-23-20)19(24-25)15-10-9-14(22)12-17(15)21/h2-3,6,8-10,12,23H,4-5,7,11H2,1H3
InChIKeyJWQCFZSJCOZVGJ-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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Related Compounds

3-(2-chloro-4-fluorophenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4573265
3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5179567
3-(2-chloro-4-fluorophenyl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3949469
3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3993872
3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4268497
3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3906504
1-(4-chlorophenyl)-3-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3922402
3-(2-chloro-4-fluorophenyl)-1-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3895581
3-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3525417
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5126121
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5131542
3-(4-fluorophenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3938735

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4315412) is 3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccccc1-n1nc(-c2ccc(F)cc2Cl)c2c1NCCCC2.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is JWQCFZSJCOZVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3/c1-13-6-2-3-8-18(13)25-20-16(7-4-5-11-23-20)19(24-25)15-10-9-14(22)12-17(15)21/h2-3,6,8-10,12,23H,4-5,7,11H2,1H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-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 3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4315412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).