tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

C28H46N6O4 — CID 160583465

IUPACtert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
SMILESC.C[C@H]1Cc2[nH]nc(C3CCCO3)c2CN1.C[C@H]1Cc2[nH]nc(C3CCCO3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3.C11H17N3O.CH4/c1-10-8-12-11(9-19(10)15(20)22-16(2,3)4)14(18-17-12)13-6-5-7-21-13;1-7-5-9-8(6-12-7)11(14-13-9)10-3-2-4-15-10;/h10,13H,5-9H2,1-4H3,(H,17,18);7,10,12H,2-6H2,1H3,(H,13,14);1H4/t10-,13?;7-,10?;/m00./s1
InChIKeyRCBWSGYFKRQXKL-GGZMHHRNSA-N
MW530.71 g/mol
LogP4.87
Rot. Bonds2

About tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine (PubChem CID 160583465) has the molecular formula C28H46N6O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Nametert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
PubChem CID160583465
Molecular FormulaC28H46N6O4
Molecular Weight530.71 g/mol
Exact Mass530.36
IUPAC Nametert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
SMILESC.C[C@H]1Cc2[nH]nc(C3CCCO3)c2CN1.C[C@H]1Cc2[nH]nc(C3CCCO3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3.C11H17N3O.CH4/c1-10-8-12-11(9-19(10)15(20)22-16(2,3)4)14(18-17-12)13-6-5-7-21-13;1-7-5-9-8(6-12-7)11(14-13-9)10-3-2-4-15-10;/h10,13H,5-9H2,1-4H3,(H,17,18);7,10,12H,2-6H2,1H3,(H,13,14);1H4/t10-,13?;7-,10?;/m00./s1
InChIKeyRCBWSGYFKRQXKL-GGZMHHRNSA-N
XLogP4.87
TPSA117.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The IUPAC name of tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine (CID 160583465) is tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine is C.C[C@H]1Cc2[nH]nc(C3CCCO3)c2CN1.C[C@H]1Cc2[nH]nc(C3CCCO3)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
The InChIKey is RCBWSGYFKRQXKL-GGZMHHRNSA-N. The full InChI is InChI=1S/C16H25N3O3.C11H17N3O.CH4/c1-10-8-12-11(9-19(10)15(20)22-16(2,3)4)14(18-17-12)13-6-5-7-21-13;1-7-5-9-8(6-12-7)11(14-13-9)10-3-2-4-15-10;/h10,13H,5-9H2,1-4H3,(H,17,18);7,10,12H,2-6H2,1H3,(H,13,14);1H4/t10-,13?;7-,10?;/m00./s1.
What are the key properties of tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine?
tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine has a molecular weight of 530.71 g/mol, XLogP of 4.87, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;methane;(6S)-6-methyl-3-(oxolan-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 160583465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).