tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H27N3O3 — CID 90409494

IUPACtert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)n1nccc1C1=C(CO)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27N3O3/c1-12(2)20-15(6-8-18-20)14-10-19(9-7-13(14)11-21)16(22)23-17(3,4)5/h6,8,12,21H,7,9-11H2,1-5H3
InChIKeyWWVQPGCGBOJGMN-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90409494) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90409494
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)n1nccc1C1=C(CO)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27N3O3/c1-12(2)20-15(6-8-18-20)14-10-19(9-7-13(14)11-21)16(22)23-17(3,4)5/h6,8,12,21H,7,9-11H2,1-5H3
InChIKeyWWVQPGCGBOJGMN-UHFFFAOYSA-N
XLogP2.85
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90409494) is tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)n1nccc1C1=C(CO)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WWVQPGCGBOJGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12(2)20-15(6-8-18-20)14-10-19(9-7-13(14)11-21)16(22)23-17(3,4)5/h6,8,12,21H,7,9-11H2,1-5H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90409494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).