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

C15H14ClFN2O — CID 103012895

IUPAC4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole
SMILESCn1cc(CCOc2ccc(C#CCCl)c(F)c2)cn1
InChIInChI=1S/C15H14ClFN2O/c1-19-11-12(10-18-19)6-8-20-14-5-4-13(3-2-7-16)15(17)9-14/h4-5,9-11H,6-8H2,1H3
InChIKeyKPANZLAREGLRCB-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.77
Rot. Bonds4

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

4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole (PubChem CID 103012895) has the molecular formula C15H14ClFN2O and a molecular weight of 292.74 g/mol. Its IUPAC name is 4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole
PubChem CID103012895
Molecular FormulaC15H14ClFN2O
Molecular Weight292.74 g/mol
Exact Mass292.08
IUPAC Name4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole
SMILESCn1cc(CCOc2ccc(C#CCCl)c(F)c2)cn1
InChIInChI=1S/C15H14ClFN2O/c1-19-11-12(10-18-19)6-8-20-14-5-4-13(3-2-7-16)15(17)9-14/h4-5,9-11H,6-8H2,1H3
InChIKeyKPANZLAREGLRCB-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'}

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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)phenoxy]ethyl]-1-methylpyrazole
CID 103012849
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
trifluoro-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]boranuide
CID 103003926
4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
CID 104706824
1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202293
3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012969
4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012870
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163
4-[(4-chloro-3-fluorophenoxy)methyl]-1-methylpyrazole
CID 82704701
2-[4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanol
CID 103844540

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole (CID 103012895) is 4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole is Cn1cc(CCOc2ccc(C#CCCl)c(F)c2)cn1.
What is the InChIKey of 4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole?
The InChIKey is KPANZLAREGLRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O/c1-19-11-12(10-18-19)6-8-20-14-5-4-13(3-2-7-16)15(17)9-14/h4-5,9-11H,6-8H2,1H3.
What are the key properties of 4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole?
4-[2-[4-(3-chloroprop-1-ynyl)-3-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 4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103012895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).