3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid

C18H20ClN3O2 — CID 69039701

IUPAC3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
SMILESO=C(O)N1CCc2nn(C3CCC3)c(-c3ccc(Cl)cc3)c2CC1
InChIInChI=1S/C18H20ClN3O2/c19-13-6-4-12(5-7-13)17-15-8-10-21(18(23)24)11-9-16(15)20-22(17)14-2-1-3-14/h4-7,14H,1-3,8-11H2,(H,23,24)
InChIKeyAYWPMLNFRXEXTC-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.01
Rot. Bonds2

About 3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid

3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid (PubChem CID 69039701) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
PubChem CID69039701
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
SMILESO=C(O)N1CCc2nn(C3CCC3)c(-c3ccc(Cl)cc3)c2CC1
InChIInChI=1S/C18H20ClN3O2/c19-13-6-4-12(5-7-13)17-15-8-10-21(18(23)24)11-9-16(15)20-22(17)14-2-1-3-14/h4-7,14H,1-3,8-11H2,(H,23,24)
InChIKeyAYWPMLNFRXEXTC-UHFFFAOYSA-N
XLogP4.01
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid (CID 69039701) is 3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid is O=C(O)N1CCc2nn(C3CCC3)c(-c3ccc(Cl)cc3)c2CC1.
What is the InChIKey of 3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The InChIKey is AYWPMLNFRXEXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-13-6-4-12(5-7-13)17-15-8-10-21(18(23)24)11-9-16(15)20-22(17)14-2-1-3-14/h4-7,14H,1-3,8-11H2,(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid has a molecular weight of 345.83 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid is sourced from PubChem (CID 69039701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).