methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C13H15N5O3S — CID 50961231

IUPACmethyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCNc1nc(C(=O)N2CCn3nc(C(=O)OC)cc3C2)cs1
InChIInChI=1S/C13H15N5O3S/c1-14-13-15-10(7-22-13)11(19)17-3-4-18-8(6-17)5-9(16-18)12(20)21-2/h5,7H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyNZFLDRCYWOHUIE-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.82
Rot. Bonds3

About methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate

methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50961231) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50961231
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Namemethyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCNc1nc(C(=O)N2CCn3nc(C(=O)OC)cc3C2)cs1
InChIInChI=1S/C13H15N5O3S/c1-14-13-15-10(7-22-13)11(19)17-3-4-18-8(6-17)5-9(16-18)12(20)21-2/h5,7H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyNZFLDRCYWOHUIE-UHFFFAOYSA-N
XLogP0.82
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50961231) is methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CNc1nc(C(=O)N2CCn3nc(C(=O)OC)cc3C2)cs1.
What is the InChIKey of methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is NZFLDRCYWOHUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-14-13-15-10(7-22-13)11(19)17-3-4-18-8(6-17)5-9(16-18)12(20)21-2/h5,7H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50961231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).