5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid

C12H17N3O4 — CID 50986432

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(C(=O)O)c2C1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-5-4-8-7(6-15)9(10(16)17)14-13-8/h4-6H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyTXBGWGXWHAVLKK-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.40
Rot. Bonds1

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 50986432) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID50986432
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(C(=O)O)c2C1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-5-4-8-7(6-15)9(10(16)17)14-13-8/h4-6H2,1-3H3,(H,13,14)(H,16,17)
InChIKeyTXBGWGXWHAVLKK-UHFFFAOYSA-N
XLogP1.40
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 50986432) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCc2[nH]nc(C(=O)O)c2C1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is TXBGWGXWHAVLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-5-4-8-7(6-15)9(10(16)17)14-13-8/h4-6H2,1-3H3,(H,13,14)(H,16,17).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 50986432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).