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

C21H25ClN4O2 — CID 67269480

IUPACtert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(CCC#N)c(-c3ccc(Cl)cc3)c2CC1
InChIInChI=1S/C21H25ClN4O2/c1-21(2,3)28-20(27)25-13-9-17-18(10-14-25)24-26(12-4-11-23)19(17)15-5-7-16(22)8-6-15/h5-8H,4,9-10,12-14H2,1-3H3
InChIKeyYITOXYVAAPZJRF-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.45
Rot. Bonds3

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

tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate (PubChem CID 67269480) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
PubChem CID67269480
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Nametert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(CCC#N)c(-c3ccc(Cl)cc3)c2CC1
InChIInChI=1S/C21H25ClN4O2/c1-21(2,3)28-20(27)25-13-9-17-18(10-14-25)24-26(12-4-11-23)19(17)15-5-7-16(22)8-6-15/h5-8H,4,9-10,12-14H2,1-3H3
InChIKeyYITOXYVAAPZJRF-UHFFFAOYSA-N
XLogP4.45
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
CID 67268848
tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
CID 67269631
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 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836
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tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate
CID 91417206
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
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tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
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tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate (CID 67269480) is tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nn(CCC#N)c(-c3ccc(Cl)cc3)c2CC1.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
The InChIKey is YITOXYVAAPZJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-21(2,3)28-20(27)25-13-9-17-18(10-14-25)24-26(12-4-11-23)19(17)15-5-7-16(22)8-6-15/h5-8H,4,9-10,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate?
tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate has a molecular weight of 400.91 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)-2-(2-cyanoethyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate is sourced from PubChem (CID 67269480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).