tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate

C25H28ClN3O2 — CID 67268848

IUPACtert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nn(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C25H28ClN3O2/c1-25(2,3)31-24(30)28-15-7-10-22-21(17-28)23(19-11-13-20(26)14-12-19)29(27-22)16-18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3
InChIKeyJRHNWJZHMYOFEC-UHFFFAOYSA-N
MW437.97 g/mol
LogP5.94
Rot. Bonds3

About tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate

tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate (PubChem CID 67268848) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
PubChem CID67268848
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Nametert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nn(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C25H28ClN3O2/c1-25(2,3)31-24(30)28-15-7-10-22-21(17-28)23(19-11-13-20(26)14-12-19)29(27-22)16-18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3
InChIKeyJRHNWJZHMYOFEC-UHFFFAOYSA-N
XLogP5.94
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 67269480
tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836
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-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214336
1-[1-benzyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 70447751
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
5-O-tert-butyl 3-O-ethyl 2-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 131677044
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 3-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dihydropyrrole-1-carboxylate
CID 172585205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate (CID 67268848) is tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate is CC(C)(C)OC(=O)N1CCCc2nn(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?
The InChIKey is JRHNWJZHMYOFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-25(2,3)31-24(30)28-15-7-10-22-21(17-28)23(19-11-13-20(26)14-12-19)29(27-22)16-18-8-5-4-6-9-18/h4-6,8-9,11-14H,7,10,15-17H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?
tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate has a molecular weight of 437.97 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate is sourced from PubChem (CID 67268848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).