tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate

C15H22N4O3 — CID 58114292

IUPACtert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(CO)c2C#N)CC1
InChIInChI=1S/C15H22N4O3/c1-15(2,3)22-14(21)18-6-4-12(5-7-18)19-13(8-16)11(10-20)9-17-19/h9,12,20H,4-7,10H2,1-3H3
InChIKeyOXJHOZLEMKDECM-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.82
Rot. Bonds2

About tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 58114292) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID58114292
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Nametert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ncc(CO)c2C#N)CC1
InChIInChI=1S/C15H22N4O3/c1-15(2,3)22-14(21)18-6-4-12(5-7-18)19-13(8-16)11(10-20)9-17-19/h9,12,20H,4-7,10H2,1-3H3
InChIKeyOXJHOZLEMKDECM-UHFFFAOYSA-N
XLogP1.82
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 67607255
4-[5-Cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 67609601
4-[5-Cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylic acid
CID 88314332
Tert-butyl 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 123888532
5-Cyano-1-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 124018980
tert-butyl (3S,4S)-4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 141335386
Tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 141335401
Isopropyl 4-(5-cyano-4-((methylsulfonyloxy)methyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114294
isopropyl 4-(5-cyano-4-ethynyl-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114309
tert-butyl 4-(5-cyano-4-((methylsulfonyloxy)methyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114310
Isopropyl 4-(5-cyano-4-(hydroxymethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114316
isopropyl 4-(5-cyano-4-(1-hydroxyethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 58114317

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 58114292) is tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ncc(CO)c2C#N)CC1.
What is the InChIKey of tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OXJHOZLEMKDECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-15(2,3)22-14(21)18-6-4-12(5-7-18)19-13(8-16)11(10-20)9-17-19/h9,12,20H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58114292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).