3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid

C22H23N3O4 — CID 3984061

IUPAC3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
SMILESCOc1ccc(-c2nn(-c3cccc(C(=O)O)c3)c3c2CCCCN3)cc1OC
InChIInChI=1S/C22H23N3O4/c1-28-18-10-9-14(13-19(18)29-2)20-17-8-3-4-11-23-21(17)25(24-20)16-7-5-6-15(12-16)22(26)27/h5-7,9-10,12-13,23H,3-4,8,11H2,1-2H3,(H,26,27)
InChIKeyCELNQIRDQVVMCA-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.00
Rot. Bonds5

About 3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid

3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid (PubChem CID 3984061) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
PubChem CID3984061
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
SMILESCOc1ccc(-c2nn(-c3cccc(C(=O)O)c3)c3c2CCCCN3)cc1OC
InChIInChI=1S/C22H23N3O4/c1-28-18-10-9-14(13-19(18)29-2)20-17-8-3-4-11-23-21(17)25(24-20)16-7-5-6-15(12-16)22(26)27/h5-7,9-10,12-13,23H,3-4,8,11H2,1-2H3,(H,26,27)
InChIKeyCELNQIRDQVVMCA-UHFFFAOYSA-N
XLogP4.00
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4259240
3-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3887589
3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 3436836
3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 3972232
3-(3-methoxyphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5032322
1-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3511967
4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 4028506
1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3316179
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4557177
1-(3,5-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3950776
3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3589046
3-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4020676

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid (CID 3984061) is 3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid is COc1ccc(-c2nn(-c3cccc(C(=O)O)c3)c3c2CCCCN3)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
The InChIKey is CELNQIRDQVVMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-28-18-10-9-14(13-19(18)29-2)20-17-8-3-4-11-23-21(17)25(24-20)16-7-5-6-15(12-16)22(26)27/h5-7,9-10,12-13,23H,3-4,8,11H2,1-2H3,(H,26,27).
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid has a molecular weight of 393.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid is sourced from PubChem (CID 3984061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).