5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole

C15H15ClN2O — CID 103012848

IUPAC5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
SMILESCn1nccc1CCOc1ccccc1C#CCCl
InChIInChI=1S/C15H15ClN2O/c1-18-14(8-11-17-18)9-12-19-15-7-3-2-5-13(15)6-4-10-16/h2-3,5,7-8,11H,9-10,12H2,1H3
InChIKeyBDYJRDMYPHKJFQ-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.63
Rot. Bonds4

About 5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole

5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole (PubChem CID 103012848) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
PubChem CID103012848
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
SMILESCn1nccc1CCOc1ccccc1C#CCCl
InChIInChI=1S/C15H15ClN2O/c1-18-14(8-11-17-18)9-12-19-15-7-3-2-5-13(15)6-4-10-16/h2-3,5,7-8,11H,9-10,12H2,1H3
InChIKeyBDYJRDMYPHKJFQ-UHFFFAOYSA-N
XLogP2.63
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 102999319
5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012928
4-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]pyridine
CID 60891129
1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
CID 54958041
1-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]piperidine
CID 60801318
2-methyl-N-[[2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 102999751
5-[2-[2-(chloromethyl)-4-methoxyphenoxy]ethyl]-1-methylpyrazole
CID 103003740
1-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]-N-methylmethanamine
CID 102999897
5-[2-(2,5-dichlorophenoxy)ethyl]-1-methylpyrazole
CID 103016138
5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole
CID 103002806
2-methyl-N-[[2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999753
5-[2-(2,5-dimethylphenoxy)ethyl]-1-methylpyrazole
CID 103016135

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole?
The IUPAC name of 5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole (CID 103012848) is 5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole.
What is the SMILES notation for 5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole?
The canonical SMILES for 5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole is Cn1nccc1CCOc1ccccc1C#CCCl.
What is the InChIKey of 5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole?
The InChIKey is BDYJRDMYPHKJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c1-18-14(8-11-17-18)9-12-19-15-7-3-2-5-13(15)6-4-10-16/h2-3,5,7-8,11H,9-10,12H2,1H3.
What are the key properties of 5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole?
5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole has a molecular weight of 274.75 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103012848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).