4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole

C15H15ClN2O2 — CID 104706824

IUPAC4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
SMILESCOc1ccc(OCc2cnn(C)c2)c(C#CCCl)c1
InChIInChI=1S/C15H15ClN2O2/c1-18-10-12(9-17-18)11-20-15-6-5-14(19-2)8-13(15)4-3-7-16/h5-6,8-10H,7,11H2,1-2H3
InChIKeyGOIZBWKKXDGOKN-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.60
Rot. Bonds4

About 4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole

4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole (PubChem CID 104706824) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
PubChem CID104706824
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
SMILESCOc1ccc(OCc2cnn(C)c2)c(C#CCCl)c1
InChIInChI=1S/C15H15ClN2O2/c1-18-10-12(9-17-18)11-20-15-6-5-14(19-2)8-13(15)4-3-7-16/h5-6,8-10H,7,11H2,1-2H3
InChIKeyGOIZBWKKXDGOKN-UHFFFAOYSA-N
XLogP2.60
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012969
1-[2-[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]ethyl]piperidine
CID 104706668
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
4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
CID 103012849
5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile
CID 55040844
2-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-4-methylmorpholine
CID 104706832
[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28782967
2-(3-chloroprop-1-ynyl)-4-methoxy-1-[2-(2-methylpropoxy)ethoxy]benzene
CID 106455497
3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706976
4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012870
3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19626971

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole (CID 104706824) is 4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole is COc1ccc(OCc2cnn(C)c2)c(C#CCCl)c1.
What is the InChIKey of 4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole?
The InChIKey is GOIZBWKKXDGOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-18-10-12(9-17-18)11-20-15-6-5-14(19-2)8-13(15)4-3-7-16/h5-6,8-10H,7,11H2,1-2H3.
What are the key properties of 4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole?
4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole has a molecular weight of 290.75 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole is sourced from PubChem (CID 104706824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).