tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate

C22H28ClN3O2 — CID 67269631

IUPACtert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(-c3ccc(Cl)cc3)nn(C3CCC3)c2CC1
InChIInChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)25-13-11-18-19(12-14-25)26(17-5-4-6-17)24-20(18)15-7-9-16(23)10-8-15/h7-10,17H,4-6,11-14H2,1-3H3
InChIKeyMZAOJTDBJBITHH-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.26
Rot. Bonds2

About tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate

tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate (PubChem CID 67269631) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
PubChem CID67269631
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Nametert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(-c3ccc(Cl)cc3)nn(C3CCC3)c2CC1
InChIInChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)25-13-11-18-19(12-14-25)26(17-5-4-6-17)24-20(18)15-7-9-16(23)10-8-15/h7-10,17H,4-6,11-14H2,1-3H3
InChIKeyMZAOJTDBJBITHH-UHFFFAOYSA-N
XLogP5.26
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate
CID 67269385
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 90969331
3-(4-chlorophenyl)-2-cyclobutyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
CID 69039701
tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 67269480
tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121373276
tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate
CID 123907803
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59780670
tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-1,3,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 67269146
tert-butyl 1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58417776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate (CID 67269631) is tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(-c3ccc(Cl)cc3)nn(C3CCC3)c2CC1.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate?
The InChIKey is MZAOJTDBJBITHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-22(2,3)28-21(27)25-13-11-18-19(12-14-25)26(17-5-4-6-17)24-20(18)15-7-9-16(23)10-8-15/h7-10,17H,4-6,11-14H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate?
tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate has a molecular weight of 401.94 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate is sourced from PubChem (CID 67269631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).