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

C20H17Cl2N3O2 — CID 4028506

IUPAC4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c3c2NCCCC3)cc1
InChIInChI=1S/C20H17Cl2N3O2/c21-16-9-6-13(11-17(16)22)18-15-3-1-2-10-23-19(15)25(24-18)14-7-4-12(5-8-14)20(26)27/h4-9,11,23H,1-3,10H2,(H,26,27)
InChIKeyWDGGFMKHBPTYLN-UHFFFAOYSA-N
MW402.28 g/mol
LogP5.29
Rot. Bonds3

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

4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid (PubChem CID 4028506) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
PubChem CID4028506
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c3c2NCCCC3)cc1
InChIInChI=1S/C20H17Cl2N3O2/c21-16-9-6-13(11-17(16)22)18-15-3-1-2-10-23-19(15)25(24-18)14-7-4-12(5-8-14)20(26)27/h4-9,11,23H,1-3,10H2,(H,26,27)
InChIKeyWDGGFMKHBPTYLN-UHFFFAOYSA-N
XLogP5.29
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4695634
4-[3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 3965962
3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3650016
1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5126547
4-(3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl)benzoic acid
CID 5137661
3-[1-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 3964093
1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5140463
3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 3984061
4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid
CID 4567381
3-(3-chlorophenyl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5024679
4-[3-[3-(dimethylamino)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 5204838
1-(3,4-dichlorophenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3596369

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid (CID 4028506) is 4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid is O=C(O)c1ccc(-n2nc(-c3ccc(Cl)c(Cl)c3)c3c2NCCCC3)cc1.
What is the InChIKey of 4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
The InChIKey is WDGGFMKHBPTYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c21-16-9-6-13(11-17(16)22)18-15-3-1-2-10-23-19(15)25(24-18)14-7-4-12(5-8-14)20(26)27/h4-9,11,23H,1-3,10H2,(H,26,27).
What are the key properties of 4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid has a molecular weight of 402.28 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid is sourced from PubChem (CID 4028506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).