[(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate

C18H22N4O2 — CID 97236826

IUPAC[(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate
SMILESCCN(CC)CC#C[C@H](C)OC(=O)c1cccc(-n2cccn2)n1
InChIInChI=1S/C18H22N4O2/c1-4-21(5-2)13-7-9-15(3)24-18(23)16-10-6-11-17(20-16)22-14-8-12-19-22/h6,8,10-12,14-15H,4-5,13H2,1-3H3/t15-/m0/s1
InChIKeyHLLBNHRBPFSLQK-HNNXBMFYSA-N
MW326.40 g/mol
LogP2.16
Rot. Bonds6

About [(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate

[(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate (PubChem CID 97236826) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate
PubChem CID97236826
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate
SMILESCCN(CC)CC#C[C@H](C)OC(=O)c1cccc(-n2cccn2)n1
InChIInChI=1S/C18H22N4O2/c1-4-21(5-2)13-7-9-15(3)24-18(23)16-10-6-11-17(20-16)22-14-8-12-19-22/h6,8,10-12,14-15H,4-5,13H2,1-3H3/t15-/m0/s1
InChIKeyHLLBNHRBPFSLQK-HNNXBMFYSA-N
XLogP2.16
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate?
The IUPAC name of [(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate (CID 97236826) is [(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate.
What is the SMILES notation for [(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate?
The canonical SMILES for [(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate is CCN(CC)CC#C[C@H](C)OC(=O)c1cccc(-n2cccn2)n1.
What is the InChIKey of [(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate?
The InChIKey is HLLBNHRBPFSLQK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-21(5-2)13-7-9-15(3)24-18(23)16-10-6-11-17(20-16)22-14-8-12-19-22/h6,8,10-12,14-15H,4-5,13H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate?
[(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(diethylamino)pent-3-yn-2-yl] 6-pyrazol-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 97236826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).