2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C19H22N6O2S — CID 118069246

IUPAC2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2nc(-c3ccc4scnc4c3)c(C(N)=O)c2C1
InChIInChI=1S/C19H22N6O2S/c1-19(2,3)22-18(27)24-6-7-25-13(9-24)15(17(20)26)16(23-25)11-4-5-14-12(8-11)21-10-28-14/h4-5,8,10H,6-7,9H2,1-3H3,(H2,20,26)(H,22,27)
InChIKeyGHVFYHKYEWDABY-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.58
Rot. Bonds2

About 2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118069246) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID118069246
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCn2nc(-c3ccc4scnc4c3)c(C(N)=O)c2C1
InChIInChI=1S/C19H22N6O2S/c1-19(2,3)22-18(27)24-6-7-25-13(9-24)15(17(20)26)16(23-25)11-4-5-14-12(8-11)21-10-28-14/h4-5,8,10H,6-7,9H2,1-3H3,(H2,20,26)(H,22,27)
InChIKeyGHVFYHKYEWDABY-UHFFFAOYSA-N
XLogP2.58
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118069246) is 2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC(C)(C)NC(=O)N1CCn2nc(-c3ccc4scnc4c3)c(C(N)=O)c2C1.
What is the InChIKey of 2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is GHVFYHKYEWDABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-19(2,3)22-18(27)24-6-7-25-13(9-24)15(17(20)26)16(23-25)11-4-5-14-12(8-11)21-10-28-14/h4-5,8,10H,6-7,9H2,1-3H3,(H2,20,26)(H,22,27).
What are the key properties of 2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-5-yl)-5-N-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118069246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).