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

C12H19N3O3 — CID 71305920

IUPACtert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(CO)c2C1
InChIInChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-5-4-9-8(6-15)10(7-16)14-13-9/h16H,4-7H2,1-3H3,(H,13,14)
InChIKeyJCHRTDLHTFGXQF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.20
Rot. Bonds1

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

tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 71305920) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID71305920
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nametert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(CO)c2C1
InChIInChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-5-4-9-8(6-15)10(7-16)14-13-9/h16H,4-7H2,1-3H3,(H,13,14)
InChIKeyJCHRTDLHTFGXQF-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

5-[(tert-butoxy)carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 50986432
tert-butyl 3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 49759218
{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol dihydrochloride
CID 137919894
4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylmethanol
CID 56737757
Tert-butyl 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341533
Tert-butyl 3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155341727
tert-butyl (6R)-3-[1,1-difluoro-4-(hydroxymethyl)pent-4-enyl]-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155343773
tert-butyl (6R)-3-(1,1-difluoro-5-hydroxy-3-methylene-pentyl)-6-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 155727940
5-Pentanoyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 28269227
5-(3,3-Dimethylbutoxycarbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 69178569
tert-Butyl 3-(hydroxymethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate
CID 71305916
3-(Dihydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 90733729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 71305920) is tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]nc(CO)c2C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is JCHRTDLHTFGXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)18-11(17)15-5-4-9-8(6-15)10(7-16)14-13-9/h16H,4-7H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(hydroxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-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)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 71305920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).