tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate

C16H21N3O2S — CID 67269080

IUPACtert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(-c3cccs3)c2CC1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-8-6-11-12(7-9-19)17-18-14(11)13-5-4-10-22-13/h4-5,10H,6-9H2,1-3H3,(H,17,18)
InChIKeyHSFHXOZNPFGAQW-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.47
Rot. Bonds1

About tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate

tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate (PubChem CID 67269080) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
PubChem CID67269080
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(-c3cccs3)c2CC1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-8-6-11-12(7-9-19)17-18-14(11)13-5-4-10-22-13/h4-5,10H,6-9H2,1-3H3,(H,17,18)
InChIKeyHSFHXOZNPFGAQW-UHFFFAOYSA-N
XLogP3.47
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate?
The IUPAC name of tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate (CID 67269080) is tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]nc(-c3cccs3)c2CC1.
What is the InChIKey of tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate?
The InChIKey is HSFHXOZNPFGAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-8-6-11-12(7-9-19)17-18-14(11)13-5-4-10-22-13/h4-5,10H,6-9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate?
tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-thiophen-2-yl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carboxylate is sourced from PubChem (CID 67269080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).