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

C21H22FN3 — CID 4538092

IUPAC1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCc1ccc(-n2nc(-c3cccc(F)c3)c3c2NCCCC3)cc1
InChIInChI=1S/C21H22FN3/c1-2-15-9-11-18(12-10-15)25-21-19(8-3-4-13-23-21)20(24-25)16-6-5-7-17(22)14-16/h5-7,9-12,14,23H,2-4,8,13H2,1H3
InChIKeyCCWQWWJGRRJPSA-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.99
Rot. Bonds3

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

1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4538092) has the molecular formula C21H22FN3 and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4538092
Molecular FormulaC21H22FN3
Molecular Weight335.43 g/mol
Exact Mass335.18
IUPAC Name1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCc1ccc(-n2nc(-c3cccc(F)c3)c3c2NCCCC3)cc1
InChIInChI=1S/C21H22FN3/c1-2-15-9-11-18(12-10-15)25-21-19(8-3-4-13-23-21)20(24-25)16-6-5-7-17(22)14-16/h5-7,9-12,14,23H,2-4,8,13H2,1H3
InChIKeyCCWQWWJGRRJPSA-UHFFFAOYSA-N
XLogP4.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4255284
1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3977097
1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4270840
3-(3-fluorophenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3574802
1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3283827
3-(2,3-dichlorophenyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4290785
4-[3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 3965962
3-(3-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5042281
3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5024679
3-(2-chloro-4-fluorophenyl)-1-(4-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3895581
1-(4-fluorophenyl)-3-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123957
3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3933009

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4538092) is 1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCc1ccc(-n2nc(-c3cccc(F)c3)c3c2NCCCC3)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is CCWQWWJGRRJPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3/c1-2-15-9-11-18(12-10-15)25-21-19(8-3-4-13-23-21)20(24-25)16-6-5-7-17(22)14-16/h5-7,9-12,14,23H,2-4,8,13H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 335.43 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4538092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).