4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole

C16H17ClN2O — CID 63214890

IUPAC4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole
SMILESCCn1cc(COc2ccc(C#CCCl)cc2C)cn1
InChIInChI=1S/C16H17ClN2O/c1-3-19-11-15(10-18-19)12-20-16-7-6-14(5-4-8-17)9-13(16)2/h6-7,9-11H,3,8,12H2,1-2H3
InChIKeyVUYKYWOQNUDHPV-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.38
Rot. Bonds4

About 4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole

4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole (PubChem CID 63214890) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole
PubChem CID63214890
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole
SMILESCCn1cc(COc2ccc(C#CCCl)cc2C)cn1
InChIInChI=1S/C16H17ClN2O/c1-3-19-11-15(10-18-19)12-20-16-7-6-14(5-4-8-17)9-13(16)2/h6-7,9-11H,3,8,12H2,1-2H3
InChIKeyVUYKYWOQNUDHPV-UHFFFAOYSA-N
XLogP3.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.38
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-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
CID 63214836
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylbenzenesulfonyl chloride
CID 62126152
3-ethoxy-4-[(1-ethylpyrazol-4-yl)methoxy]benzonitrile
CID 62127952
4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 62126933
4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
CID 65369327
4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene
CID 63214720
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
CID 115982307
4-[(5-bromo-2-methylphenoxy)methyl]-1-ethylpyrazole
CID 107283989
4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxybenzaldehyde
CID 55040995
1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene
CID 106868926
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene
CID 114348445
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole?
The IUPAC name of 4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole (CID 63214890) is 4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole.
What is the SMILES notation for 4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole?
The canonical SMILES for 4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole is CCn1cc(COc2ccc(C#CCCl)cc2C)cn1.
What is the InChIKey of 4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole?
The InChIKey is VUYKYWOQNUDHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-3-19-11-15(10-18-19)12-20-16-7-6-14(5-4-8-17)9-13(16)2/h6-7,9-11H,3,8,12H2,1-2H3.
What are the key properties of 4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole?
4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole has a molecular weight of 288.78 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-1-ethylpyrazole is sourced from PubChem (CID 63214890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).