tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C18H20ClN7O3 — CID 118085438

IUPACtert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3cc(Cl)c4nncn4c3)c(C(N)=O)c2C1
InChIInChI=1S/C18H20ClN7O3/c1-18(2,3)29-17(28)24-4-5-26-12(8-24)13(15(20)27)14(23-26)10-6-11(19)16-22-21-9-25(16)7-10/h6-7,9H,4-5,8H2,1-3H3,(H2,20,27)
InChIKeyGDVIUECJABFYSU-UHFFFAOYSA-N
MW417.86 g/mol
LogP2.10
Rot. Bonds2

About tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118085438) has the molecular formula C18H20ClN7O3 and a molecular weight of 417.86 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118085438
Molecular FormulaC18H20ClN7O3
Molecular Weight417.86 g/mol
Exact Mass417.13
IUPAC Nametert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3cc(Cl)c4nncn4c3)c(C(N)=O)c2C1
InChIInChI=1S/C18H20ClN7O3/c1-18(2,3)29-17(28)24-4-5-26-12(8-24)13(15(20)27)14(23-26)10-6-11(19)16-22-21-9-25(16)7-10/h6-7,9H,4-5,8H2,1-3H3,(H2,20,27)
InChIKeyGDVIUECJABFYSU-UHFFFAOYSA-N
XLogP2.10
TPSA120.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-9,9-difluoro-4,6,7,8,10,11-hexahydropyrazolo[1,5-a][1,4]diazecine-5-carboxylate
CID 123441722
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-5-cyano-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide
CID 144845733
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-1',1'-difluorospiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,3'-cyclobutane]-5-carboxylate
CID 118069373
tert-butyl 2-(3-chloro-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 178130470
2-(3-chloro-4-fluorophenyl)-5-N-(3-fluoro-1,3-dimethylcyclobutyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061452
2-(3-chlorophenyl)-5-[3-(3,3-difluorocyclobutyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 160903423
2-(3-chloro-4-fluorophenyl)-5-[2-(4-fluoro-1-bicyclo[2.2.2]octanyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 160506733
2-(3-chloro-4-fluorophenyl)-5-N-(1-methylcyclobutyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 123662925
tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118069376
2-(3-chloro-4-fluorophenyl)-5-N-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118071142
2-(3-chloro-4-fluorophenyl)-5-N-(4-fluoro-2-methylpentan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118087454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118085438) is tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(-c3cc(Cl)c4nncn4c3)c(C(N)=O)c2C1.
What is the InChIKey of tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is GDVIUECJABFYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O3/c1-18(2,3)29-17(28)24-4-5-26-12(8-24)13(15(20)27)14(23-26)10-6-11(19)16-22-21-9-25(16)7-10/h6-7,9H,4-5,8H2,1-3H3,(H2,20,27).
What are the key properties of tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 417.86 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamoyl-2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118085438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).