propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate

C15H18N4O2 — CID 58114309

IUPACpropan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate
SMILESC#Cc1cnn(C2CCN(C(=O)OC(C)C)CC2)c1C#N
InChIInChI=1S/C15H18N4O2/c1-4-12-10-17-19(14(12)9-16)13-5-7-18(8-6-13)15(20)21-11(2)3/h1,10-11,13H,5-8H2,2-3H3
InChIKeyOWDMAAAPRLBJBC-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.92
Rot. Bonds2

About propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate

propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 58114309) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID58114309
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Namepropan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate
SMILESC#Cc1cnn(C2CCN(C(=O)OC(C)C)CC2)c1C#N
InChIInChI=1S/C15H18N4O2/c1-4-12-10-17-19(14(12)9-16)13-5-7-18(8-6-13)15(20)21-11(2)3/h1,10-11,13H,5-8H2,2-3H3
InChIKeyOWDMAAAPRLBJBC-UHFFFAOYSA-N
XLogP1.92
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate (CID 58114309) is propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate is C#Cc1cnn(C2CCN(C(=O)OC(C)C)CC2)c1C#N.
What is the InChIKey of propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is OWDMAAAPRLBJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-4-12-10-17-19(14(12)9-16)13-5-7-18(8-6-13)15(20)21-11(2)3/h1,10-11,13H,5-8H2,2-3H3.
What are the key properties of propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate?
propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58114309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).