tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate

C15H21N3O2 — CID 122241582

IUPACtert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate
SMILESC#Cc1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C15H21N3O2/c1-5-12-10-16-18(11-12)13-6-8-17(9-7-13)14(19)20-15(2,3)4/h1,10-11,13H,6-9H2,2-4H3
InChIKeyPMUVUSISNQCUDP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.44
Rot. Bonds1

About tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 122241582) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID122241582
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nametert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate
SMILESC#Cc1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C15H21N3O2/c1-5-12-10-16-18(11-12)13-6-8-17(9-7-13)14(19)20-15(2,3)4/h1,10-11,13H,6-9H2,2-4H3
InChIKeyPMUVUSISNQCUDP-UHFFFAOYSA-N
XLogP2.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 4-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 45480278
tert-butyl 4-ethynyl-1H-pyrazole-1-carboxylate
CID 45382264
tert-butyl 4-((4-bromo-1H-pyrazol-1-yl)methyl)piperidine-1-carboxylate
CID 67084521
tert-butyl 4-(4-formyl-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 86810415
tert-butyl 3-(4-ethynyl-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 122241583
Tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 56827321
tert-Butyl 4-[(4-Ethynyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139210994
tert-Butyl 4-(4-iodo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 45480389
Tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate
CID 56804876
tert-butyl N-[(1-cyclopentylpyrazol-4-yl)methyl]carbamate
CID 75505809
tert-butyl N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]carbamate
CID 99831339
Tert-butyl 2-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]piperidine-1-carboxylate
CID 126818100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate (CID 122241582) is tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate is C#Cc1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is PMUVUSISNQCUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-5-12-10-16-18(11-12)13-6-8-17(9-7-13)14(19)20-15(2,3)4/h1,10-11,13H,6-9H2,2-4H3.
What are the key properties of tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethynylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 122241582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).