S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate

C11H18N4OS — CID 88932091

IUPACS-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate
SMILESCC(C)(C)SC(=O)N1CCn2nc(N)cc2C1
InChIInChI=1S/C11H18N4OS/c1-11(2,3)17-10(16)14-4-5-15-8(7-14)6-9(12)13-15/h6H,4-5,7H2,1-3H3,(H2,12,13)
InChIKeyIJBVYSKBMPHYPF-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.93
Rot. Bonds

About S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate

S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate (PubChem CID 88932091) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate.

Molecular Properties

Compound NameS-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate
PubChem CID88932091
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC NameS-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate
SMILESCC(C)(C)SC(=O)N1CCn2nc(N)cc2C1
InChIInChI=1S/C11H18N4OS/c1-11(2,3)17-10(16)14-4-5-15-8(7-14)6-9(12)13-15/h6H,4-5,7H2,1-3H3,(H2,12,13)
InChIKeyIJBVYSKBMPHYPF-UHFFFAOYSA-N
XLogP1.93
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121229919
tert-butyl 2-(chloromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 130114897
tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 169145324
5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbaldehyde
CID 82402181
tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171367748
5-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-amine
CID 163474003
6-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-2-amine
CID 165017770
2-sulfamoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 172825130
tert-butyl 2-anilino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328009
tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327871
(5-acetyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)-ethyl-oxoazanium
CID 123146193
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate?
The IUPAC name of S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate (CID 88932091) is S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate.
What is the SMILES notation for S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate?
The canonical SMILES for S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate is CC(C)(C)SC(=O)N1CCn2nc(N)cc2C1.
What is the InChIKey of S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate?
The InChIKey is IJBVYSKBMPHYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-11(2,3)17-10(16)14-4-5-15-8(7-14)6-9(12)13-15/h6H,4-5,7H2,1-3H3,(H2,12,13).
What are the key properties of S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate?
S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate has a molecular weight of 254.36 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-amino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbothioate is sourced from PubChem (CID 88932091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).