tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

C12H19N3O3 — CID 71305916

IUPACtert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CO)n[nH]c2C1
InChIInChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-5-4-8-9(6-15)13-14-10(8)7-16/h16H,4-7H2,1-3H3,(H,13,14)
InChIKeyZKGQWZAIBXXWFH-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.20
Rot. Bonds1

About tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 71305916) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID71305916
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nametert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(CO)n[nH]c2C1
InChIInChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-5-4-8-9(6-15)13-14-10(8)7-16/h16H,4-7H2,1-3H3,(H,13,14)
InChIKeyZKGQWZAIBXXWFH-UHFFFAOYSA-N
XLogP1.20
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo(4,3-c)pyridine-5-carboxylate
CID 71305920
3-Hydroxymethyl-4,6-dihydro-1H-pyrrolo[3,4-C]pyrazole-5-carboxylic acid tert-butyl ester
CID 71306012
6-Boc-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylic acid
CID 21952852
Tert-butyl 4-hydroxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 68927757
6-Propan-2-yloxycarbonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 70831240
{1h,4h,5h,6h,7h-Pyrazolo[3,4-c]pyridin-3-yl}methanol
CID 84038613
3-(Dihydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 90733729
tert-Butyl 3-(hydroxymethyl)-1-methyl-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate
CID 121229334
3-(2-Hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 121435456
Tert-butyl 3-(1-hydroxy-1-methyl-ethyl)-1,4,6,7-tetrahydropyrazolo [4,3-c]pyridine-5-carboxylate
CID 121435507
3-(Hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 126650257
Tert-butyl 3-(1-hydroxy-1-methyl-ethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate
CID 129262098

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 71305916) is tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(CO)n[nH]c2C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is ZKGQWZAIBXXWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-5-4-8-9(6-15)13-14-10(8)7-16/h16H,4-7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 71305916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).