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

C20H20FN3O — CID 4270840

IUPAC1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(-c2nn(-c3ccc(F)cc3)c3c2CCCCN3)c1
InChIInChI=1S/C20H20FN3O/c1-25-17-6-4-5-14(13-17)19-18-7-2-3-12-22-20(18)24(23-19)16-10-8-15(21)9-11-16/h4-6,8-11,13,22H,2-3,7,12H2,1H3
InChIKeyBYMJAIPVGOSLLA-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.44
Rot. Bonds3

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

1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4270840) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4270840
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(-c2nn(-c3ccc(F)cc3)c3c2CCCCN3)c1
InChIInChI=1S/C20H20FN3O/c1-25-17-6-4-5-14(13-17)19-18-7-2-3-12-22-20(18)24(23-19)16-10-8-15(21)9-11-16/h4-6,8-11,13,22H,2-3,7,12H2,1H3
InChIKeyBYMJAIPVGOSLLA-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

3-(3-methoxyphenyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3929413
3-(3-methoxyphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5032322
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4018458
1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3977097
1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5174718
1-(4-ethylphenyl)-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4538092
3-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4020676
3-(3-methoxyphenyl)-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3574526
1-(4-fluorophenyl)-3-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123957
1-(4-fluorophenyl)-3-(3-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4642019
3-(3,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3950368
3-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3887589

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4270840) is 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1cccc(-c2nn(-c3ccc(F)cc3)c3c2CCCCN3)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is BYMJAIPVGOSLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-25-17-6-4-5-14(13-17)19-18-7-2-3-12-22-20(18)24(23-19)16-10-8-15(21)9-11-16/h4-6,8-11,13,22H,2-3,7,12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(4-fluorophenyl)-3-(3-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-(4-fluorophenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4270840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).