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

C16H17ClN2O — CID 103012916

IUPAC4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole
SMILESCc1cc(OCCc2cnn(C)c2)ccc1C#CCCl
InChIInChI=1S/C16H17ClN2O/c1-13-10-16(6-5-15(13)4-3-8-17)20-9-7-14-11-18-19(2)12-14/h5-6,10-12H,7-9H2,1-2H3
InChIKeyKZPMULLIJUPRAR-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.94
Rot. Bonds4

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

4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole (PubChem CID 103012916) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole
PubChem CID103012916
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole
SMILESCc1cc(OCCc2cnn(C)c2)ccc1C#CCCl
InChIInChI=1S/C16H17ClN2O/c1-13-10-16(6-5-15(13)4-3-8-17)20-9-7-14-11-18-19(2)12-14/h5-6,10-12H,7-9H2,1-2H3
InChIKeyKZPMULLIJUPRAR-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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'}

Analyze 4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012966
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
4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163
1-(3-chloroprop-1-ynyl)-2-methyl-4-octoxybenzene
CID 83134397
4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012870
5-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-1-methyl-1,2,4-triazole
CID 83134477
4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
CID 104706824
1-(3-chloroprop-1-ynyl)-4-(3-ethoxypropoxy)-2-methylbenzene
CID 83134400
1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103036208
3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012969

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole (CID 103012916) is 4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole is Cc1cc(OCCc2cnn(C)c2)ccc1C#CCCl.
What is the InChIKey of 4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole?
The InChIKey is KZPMULLIJUPRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-13-10-16(6-5-15(13)4-3-8-17)20-9-7-14-11-18-19(2)12-14/h5-6,10-12H,7-9H2,1-2H3.
What are the key properties of 4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole?
4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole has a molecular weight of 288.78 g/mol, XLogP of 2.94, 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-methylphenoxy]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103012916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).