pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate

C14H13N3O2 — CID 71859604

IUPACpent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate
SMILESC#CCC(C)OC(=O)c1cccc(-n2cccn2)n1
InChIInChI=1S/C14H13N3O2/c1-3-6-11(2)19-14(18)12-7-4-8-13(16-12)17-10-5-9-15-17/h1,4-5,7-11H,6H2,2H3
InChIKeyDGPZDUNEQYKXKB-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.84
Rot. Bonds4

About pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate

pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate (PubChem CID 71859604) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate.

Molecular Properties

Compound Namepent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate
PubChem CID71859604
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Namepent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate
SMILESC#CCC(C)OC(=O)c1cccc(-n2cccn2)n1
InChIInChI=1S/C14H13N3O2/c1-3-6-11(2)19-14(18)12-7-4-8-13(16-12)17-10-5-9-15-17/h1,4-5,7-11H,6H2,2H3
InChIKeyDGPZDUNEQYKXKB-UHFFFAOYSA-N
XLogP1.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-methoxy-2-phenylethyl]-6-pyrazol-1-ylpyridine-2-carboxamide
CID 99637282
N-(1-amino-4-methylpentan-2-yl)-6-pyrazol-1-ylpyridine-2-carboxamide;dihydrochloride
CID 119587084
2,6-di(pyrazol-1-yl)pyridine;ethane
CID 161004059
2,6-di(pyrazol-1-yl)pyridine;ethane
CID 144724019
N-(2-ethoxyethyl)-N-ethyl-6-pyrazol-1-ylpyridine-2-carboxamide
CID 71930465
N-(2-amino-2-methylpropyl)-6-pyrazol-1-ylpyridine-2-carboxamide;dihydrochloride
CID 119628163
[2-(1-aminoethyl)piperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone
CID 119436088
cobalt;2,6-di(pyrazol-1-yl)pyridine
CID 175285024
N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-6-pyrazol-1-ylpyridine-2-carboxamide
CID 96570332
[2-(1-aminoethyl)piperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;dihydrochloride
CID 119436087
N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]-6-pyrazol-1-ylpyridine-2-carboxamide
CID 97086539
[4-(1-aminoethyl)piperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;dihydrochloride
CID 119518849

Frequently Asked Questions

What is the IUPAC name of pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate?
The IUPAC name of pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate (CID 71859604) is pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate.
What is the SMILES notation for pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate?
The canonical SMILES for pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate is C#CCC(C)OC(=O)c1cccc(-n2cccn2)n1.
What is the InChIKey of pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate?
The InChIKey is DGPZDUNEQYKXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-3-6-11(2)19-14(18)12-7-4-8-13(16-12)17-10-5-9-15-17/h1,4-5,7-11H,6H2,2H3.
What are the key properties of pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate?
pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-yn-2-yl 6-pyrazol-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 71859604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).