4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole

C17H19ClN2O — CID 103012870

IUPAC4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
SMILESCc1ccc(OCCc2cnn(C)c2)c(C#CCCCl)c1
InChIInChI=1S/C17H19ClN2O/c1-14-6-7-17(16(11-14)5-3-4-9-18)21-10-8-15-12-19-20(2)13-15/h6-7,11-13H,4,8-10H2,1-2H3
InChIKeyAFQSZXBLQXZYHD-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.33
Rot. Bonds5

About 4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole

4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole (PubChem CID 103012870) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
PubChem CID103012870
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
SMILESCc1ccc(OCCc2cnn(C)c2)c(C#CCCCl)c1
InChIInChI=1S/C17H19ClN2O/c1-14-6-7-17(16(11-14)5-3-4-9-18)21-10-8-15-12-19-20(2)13-15/h6-7,11-13H,4,8-10H2,1-2H3
InChIKeyAFQSZXBLQXZYHD-UHFFFAOYSA-N
XLogP3.33
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.33
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

3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012969
2-(4-chlorobut-1-ynyl)-1-(4-methoxybutoxy)-4-methylbenzene
CID 104648761
[5-methyl-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanol
CID 103003530
2-(4-chlorobut-1-ynyl)-1-hexoxy-4-methylbenzene
CID 54860599
1-[3-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]propyl]imidazole
CID 61492800
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012935
4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012916
2-(4-chlorobut-1-ynyl)-4-methyl-1-(4,4,4-trifluorobutoxy)benzene
CID 115517643
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
CID 60801493
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286
2-(4-chlorobut-1-ynyl)-1-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzene
CID 103181814

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole (CID 103012870) is 4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole is Cc1ccc(OCCc2cnn(C)c2)c(C#CCCCl)c1.
What is the InChIKey of 4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole?
The InChIKey is AFQSZXBLQXZYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-14-6-7-17(16(11-14)5-3-4-9-18)21-10-8-15-12-19-20(2)13-15/h6-7,11-13H,4,8-10H2,1-2H3.
What are the key properties of 4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole?
4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole has a molecular weight of 302.81 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103012870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).