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

C20H20FN3O — CID 4621146

IUPAC1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(-c2nn(-c3ccccc3F)c3c2CCCCN3)cc1
InChIInChI=1S/C20H20FN3O/c1-25-15-11-9-14(10-12-15)19-16-6-4-5-13-22-20(16)24(23-19)18-8-3-2-7-17(18)21/h2-3,7-12,22H,4-6,13H2,1H3
InChIKeyBQRGXNIKYUOODT-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.44
Rot. Bonds3

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

1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4621146) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4621146
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(-c2nn(-c3ccccc3F)c3c2CCCCN3)cc1
InChIInChI=1S/C20H20FN3O/c1-25-15-11-9-14(10-12-15)19-16-6-4-5-13-22-20(16)24(23-19)18-8-3-2-7-17(18)21/h2-3,7-12,22H,4-6,13H2,1H3
InChIKeyBQRGXNIKYUOODT-UHFFFAOYSA-N
XLogP4.44
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3467835
1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5137397
1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5174718
3-(3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4297368
3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5179567
1-(2-fluorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4682152
3-(4-fluorophenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3938735
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4018458
4-[1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-3-yl]-N,N-dimethylaniline
CID 4216568
3-(3,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3950368
3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5181812
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5131542

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4621146) is 1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1ccc(-c2nn(-c3ccccc3F)c3c2CCCCN3)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is BQRGXNIKYUOODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-25-15-11-9-14(10-12-15)19-16-6-4-5-13-22-20(16)24(23-19)18-8-3-2-7-17(18)21/h2-3,7-12,22H,4-6,13H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 337.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4621146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).