tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C13H21N3O2S — CID 169145324

IUPACtert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCSc1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)18-12(17)15-6-5-7-16-10(9-15)8-11(14-16)19-4/h8H,5-7,9H2,1-4H3
InChIKeyOZQBTOSJQLEBSC-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 169145324) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID169145324
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Nametert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCSc1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H21N3O2S/c1-13(2,3)18-12(17)15-6-5-7-16-10(9-15)8-11(14-16)19-4/h8H,5-7,9H2,1-4H3
InChIKeyOZQBTOSJQLEBSC-UHFFFAOYSA-N
XLogP2.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
tert-butyl 2-[bis(trideuteriomethyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176852994
tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121229919
tert-butyl 2-[(dimethylsulfamoylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622287
tert-butyl 2-(chloromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 130114897
tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171367748
tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327871
tert-butyl 2-anilino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328009
tert-butyl 3-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622419
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 56972866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 169145324) is tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CSc1cc2n(n1)CCCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is OZQBTOSJQLEBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(2,3)18-12(17)15-6-5-7-16-10(9-15)8-11(14-16)19-4/h8H,5-7,9H2,1-4H3.
What are the key properties of tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 283.40 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 169145324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).