4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol

C13H13NO — CID 144746531

IUPAC4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol
SMILESCCC#Cc1cncc(C#CCCO)c1
InChIInChI=1S/C13H13NO/c1-2-3-6-12-9-13(11-14-10-12)7-4-5-8-15/h9-11,15H,2,5,8H2,1H3
InChIKeyIGKSDTMQWZJWDO-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.58
Rot. Bonds1

About 4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol

4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol (PubChem CID 144746531) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol
PubChem CID144746531
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol
SMILESCCC#Cc1cncc(C#CCCO)c1
InChIInChI=1S/C13H13NO/c1-2-3-6-12-9-13(11-14-10-12)7-4-5-8-15/h9-11,15H,2,5,8H2,1H3
InChIKeyIGKSDTMQWZJWDO-UHFFFAOYSA-N
XLogP1.58
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide
CID 54974842
5-(4-hydroxybut-1-ynyl)-N',N'-dimethylpyridine-3-carbohydrazide
CID 83023468
N-[2-(dimethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)-N-methylpyridine-3-carboxamide
CID 63698983
N-[2-(dimethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)-N-methylpyridine-3-sulfonamide
CID 63700384
5-(4-hydroxybut-1-ynyl)-N-(5-methylhexan-2-yl)pyridine-3-carboxamide
CID 63927155
N-(cyclopropylmethyl)-N-ethyl-5-(4-hydroxybut-1-ynyl)pyridine-3-carboxamide
CID 63938139
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)pyridine-3-carboxamide
CID 112663397
5-(4-hydroxybut-1-ynyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 63283949
3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-pyridinyl]prop-2-yn-1-ol
CID 11608542
5-(4-hydroxybut-1-ynyl)-N-(1,2-oxazol-3-ylmethyl)pyridine-3-carboxamide
CID 81177032
4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol
CID 175382685

Frequently Asked Questions

What is the IUPAC name of 4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol?
The IUPAC name of 4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol (CID 144746531) is 4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol?
The canonical SMILES for 4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol is CCC#Cc1cncc(C#CCCO)c1.
What is the InChIKey of 4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol?
The InChIKey is IGKSDTMQWZJWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-3-6-12-9-13(11-14-10-12)7-4-5-8-15/h9-11,15H,2,5,8H2,1H3.
What are the key properties of 4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol?
4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol has a molecular weight of 199.25 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol is sourced from PubChem (CID 144746531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).