[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate

C16H25N3O2 — CID 97236833

IUPAC[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCCN(CC)CC#C[C@@H](C)OC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C16H25N3O2/c1-7-19(8-2)11-9-10-12(3)21-16(20)15-13(4)17-18(6)14(15)5/h12H,7-8,11H2,1-6H3/t12-/m1/s1
InChIKeyKBQAMGKIEKRJRS-GFCCVEGCSA-N
MW291.40 g/mol
LogP1.93
Rot. Bonds5

About [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate

[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate (PubChem CID 97236833) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate
PubChem CID97236833
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCCN(CC)CC#C[C@@H](C)OC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C16H25N3O2/c1-7-19(8-2)11-9-10-12(3)21-16(20)15-13(4)17-18(6)14(15)5/h12H,7-8,11H2,1-6H3/t12-/m1/s1
InChIKeyKBQAMGKIEKRJRS-GFCCVEGCSA-N
XLogP1.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.93
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 [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
The IUPAC name of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate (CID 97236833) is [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
The canonical SMILES for [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate is CCN(CC)CC#C[C@@H](C)OC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
The InChIKey is KBQAMGKIEKRJRS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-7-19(8-2)11-9-10-12(3)21-16(20)15-13(4)17-18(6)14(15)5/h12H,7-8,11H2,1-6H3/t12-/m1/s1.
What are the key properties of [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate has a molecular weight of 291.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate is sourced from PubChem (CID 97236833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).