3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid

C19H19N3O2S — CID 3436836

IUPAC3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
SMILESCc1csc(-c2nn(-c3cccc(C(=O)O)c3)c3c2CCCCN3)c1
InChIInChI=1S/C19H19N3O2S/c1-12-9-16(25-11-12)17-15-7-2-3-8-20-18(15)22(21-17)14-6-4-5-13(10-14)19(23)24/h4-6,9-11,20H,2-3,7-8H2,1H3,(H,23,24)
InChIKeyDDHUCIZMDYWJRT-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.36
Rot. Bonds3

About 3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid

3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid (PubChem CID 3436836) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
PubChem CID3436836
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
SMILESCc1csc(-c2nn(-c3cccc(C(=O)O)c3)c3c2CCCCN3)c1
InChIInChI=1S/C19H19N3O2S/c1-12-9-16(25-11-12)17-15-7-2-3-8-20-18(15)22(21-17)14-6-4-5-13(10-14)19(23)24/h4-6,9-11,20H,2-3,7-8H2,1H3,(H,23,24)
InChIKeyDDHUCIZMDYWJRT-UHFFFAOYSA-N
XLogP4.36
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 3984061
3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3284362
3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
CID 3559402
3-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4544798
3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
CID 4031752
3-[3-(3-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzoic acid
CID 3972232
1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4692337
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3358302
4-[3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid
CID 4028506
1-(3,5-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4031592
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040442
1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4591284

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid (CID 3436836) is 3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid is Cc1csc(-c2nn(-c3cccc(C(=O)O)c3)c3c2CCCCN3)c1.
What is the InChIKey of 3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
The InChIKey is DDHUCIZMDYWJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-12-9-16(25-11-12)17-15-7-2-3-8-20-18(15)22(21-17)14-6-4-5-13(10-14)19(23)24/h4-6,9-11,20H,2-3,7-8H2,1H3,(H,23,24).
What are the key properties of 3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid?
3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid has a molecular weight of 353.45 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzoic acid is sourced from PubChem (CID 3436836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).