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

C21H21F2N3O2 — CID 4042026

IUPAC1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(-c2nn(-c3ccc(F)cc3F)c3c2CCCCN3)c1OC
InChIInChI=1S/C21H21F2N3O2/c1-27-18-8-5-7-14(20(18)28-2)19-15-6-3-4-11-24-21(15)26(25-19)17-10-9-13(22)12-16(17)23/h5,7-10,12,24H,3-4,6,11H2,1-2H3
InChIKeyUMTZOXXBQVIQGN-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.58
Rot. Bonds4

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

1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4042026) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4042026
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(-c2nn(-c3ccc(F)cc3F)c3c2CCCCN3)c1OC
InChIInChI=1S/C21H21F2N3O2/c1-27-18-8-5-7-14(20(18)28-2)19-15-6-3-4-11-24-21(15)26(25-19)17-10-9-13(22)12-16(17)23/h5,7-10,12,24H,3-4,6,11H2,1-2H3
InChIKeyUMTZOXXBQVIQGN-UHFFFAOYSA-N
XLogP4.58
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4596054
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4545348
1-(4-chloro-2-methylphenyl)-3-(2,3-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3424329
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4690774
3-(2,3-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5038017
3-(2,3-dimethoxyphenyl)-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3922729
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5131542
3-(2,3-dimethoxyphenyl)-1-(2-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3663955
1-(2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4538474
3-(2,4-difluorophenyl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4235305
1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5112174
1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3339769

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4042026) is 1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1cccc(-c2nn(-c3ccc(F)cc3F)c3c2CCCCN3)c1OC.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is UMTZOXXBQVIQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-27-18-8-5-7-14(20(18)28-2)19-15-6-3-4-11-24-21(15)26(25-19)17-10-9-13(22)12-16(17)23/h5,7-10,12,24H,3-4,6,11H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 385.41 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4042026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).