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

C15H14ClFN2O — CID 103012928

IUPAC5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole
SMILESCn1nccc1CCOc1cc(C#CCCl)ccc1F
InChIInChI=1S/C15H14ClFN2O/c1-19-13(6-9-18-19)7-10-20-15-11-12(3-2-8-16)4-5-14(15)17/h4-6,9,11H,7-8,10H2,1H3
InChIKeyIGTDNMSKMFPJFO-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.77
Rot. Bonds4

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

5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole (PubChem CID 103012928) has the molecular formula C15H14ClFN2O and a molecular weight of 292.74 g/mol. Its IUPAC name is 5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole
PubChem CID103012928
Molecular FormulaC15H14ClFN2O
Molecular Weight292.74 g/mol
Exact Mass292.08
IUPAC Name5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole
SMILESCn1nccc1CCOc1cc(C#CCCl)ccc1F
InChIInChI=1S/C15H14ClFN2O/c1-19-13(6-9-18-19)7-10-20-15-11-12(3-2-8-16)4-5-14(15)17/h4-6,9,11H,7-8,10H2,1H3
InChIKeyIGTDNMSKMFPJFO-UHFFFAOYSA-N
XLogP2.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.77
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'}

Analyze 5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole 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-[2-[2-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
CID 103012848
5-[2-(2,5-dichlorophenoxy)ethyl]-1-methylpyrazole
CID 103016138
4-methyl-3-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 107663250
4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]but-3-yn-1-ol
CID 103012792
2-[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 107700474
4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene
CID 114675396
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
(1S)-1-[3-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanol
CID 103003611
5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole
CID 103002806
2-[4-methoxy-3-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 103013023
[5-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]boronic acid
CID 103003887
5-[2-(2,5-dimethylphenoxy)ethyl]-1-methylpyrazole
CID 103016135

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole?
The IUPAC name of 5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole (CID 103012928) is 5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole.
What is the SMILES notation for 5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole?
The canonical SMILES for 5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole is Cn1nccc1CCOc1cc(C#CCCl)ccc1F.
What is the InChIKey of 5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole?
The InChIKey is IGTDNMSKMFPJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O/c1-19-13(6-9-18-19)7-10-20-15-11-12(3-2-8-16)4-5-14(15)17/h4-6,9,11H,7-8,10H2,1H3.
What are the key properties of 5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole?
5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole has a molecular weight of 292.74 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103012928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).