1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol

C13H19NO — CID 104809209

IUPAC1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol
SMILESCC#CCCn1ccc(C(O)CCC)c1
InChIInChI=1S/C13H19NO/c1-3-5-6-9-14-10-8-12(11-14)13(15)7-4-2/h8,10-11,13,15H,4,6-7,9H2,1-2H3
InChIKeyQNQSGEIIRGHOAC-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.73
Rot. Bonds5

About 1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol

1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol (PubChem CID 104809209) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol.

Molecular Properties

Compound Name1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol
PubChem CID104809209
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol
SMILESCC#CCCn1ccc(C(O)CCC)c1
InChIInChI=1S/C13H19NO/c1-3-5-6-9-14-10-8-12(11-14)13(15)7-4-2/h8,10-11,13,15H,4,6-7,9H2,1-2H3
InChIKeyQNQSGEIIRGHOAC-UHFFFAOYSA-N
XLogP2.73
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(1-hydroxybutyl)pyrrol-1-yl]pentan-1-ol
CID 79109219
1-[1-[3-(dimethylamino)propyl]pyrrol-3-yl]butan-1-ol
CID 114526149
1-[1-(methoxymethyl)pyrrol-3-yl]butan-1-ol
CID 79109993
1-[1-(2-morpholin-4-ylethyl)pyrrol-3-yl]butan-1-ol
CID 79110104
2-[2-[3-(1-hydroxybutyl)pyrrol-1-yl]ethoxy]propanenitrile
CID 114266638
1-(1-but-2-enylpyrrol-3-yl)butan-1-ol
CID 79109051
(1-pent-3-ynylpyrrol-3-yl)methanol
CID 104809199
1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109233
N-(cyanomethyl)-2-[3-(1-hydroxybutyl)pyrrol-1-yl]acetamide
CID 79108060
1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109998
1-[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79109675
1-[1-(2,2-difluoro-2-phenylethyl)pyrrol-3-yl]butan-1-ol
CID 116790132

Frequently Asked Questions

What is the IUPAC name of 1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol?
The IUPAC name of 1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol (CID 104809209) is 1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol.
What is the SMILES notation for 1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol?
The canonical SMILES for 1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol is CC#CCCn1ccc(C(O)CCC)c1.
What is the InChIKey of 1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol?
The InChIKey is QNQSGEIIRGHOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-5-6-9-14-10-8-12(11-14)13(15)7-4-2/h8,10-11,13,15H,4,6-7,9H2,1-2H3.
What are the key properties of 1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol?
1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol has a molecular weight of 205.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pent-3-ynylpyrrol-3-yl)butan-1-ol is sourced from PubChem (CID 104809209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).