4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole

C15H15ClN2O — CID 103012849

IUPAC4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
SMILESCn1cc(CCOc2ccc(C#CCCl)cc2)cn1
InChIInChI=1S/C15H15ClN2O/c1-18-12-14(11-17-18)8-10-19-15-6-4-13(5-7-15)3-2-9-16/h4-7,11-12H,8-10H2,1H3
InChIKeyPNBZPUSHRKABHC-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.63
Rot. Bonds4

About 4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole

4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole (PubChem CID 103012849) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
PubChem CID103012849
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
SMILESCn1cc(CCOc2ccc(C#CCCl)cc2)cn1
InChIInChI=1S/C15H15ClN2O/c1-18-12-14(11-17-18)8-10-19-15-6-4-13(5-7-15)3-2-9-16/h4-7,11-12H,8-10H2,1H3
InChIKeyPNBZPUSHRKABHC-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

4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012916
4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012895
2-[4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanol
CID 103844540
3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 103012802
3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012966
4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
CID 104706824
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163
4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012870
3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012969
trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide
CID 103003926
[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999884

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole (CID 103012849) is 4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole is Cn1cc(CCOc2ccc(C#CCCl)cc2)cn1.
What is the InChIKey of 4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole?
The InChIKey is PNBZPUSHRKABHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c1-18-12-14(11-17-18)8-10-19-15-6-4-13(5-7-15)3-2-9-16/h4-7,11-12H,8-10H2,1H3.
What are the key properties of 4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole?
4-[2-[4-(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 4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103012849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).