3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole

C13H13Cl3N2O — CID 71503614

IUPAC3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole
SMILESCc1cc(OCCCCl)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl3N2O/c1-9-7-13(19-6-2-5-14)17-18(9)10-3-4-11(15)12(16)8-10/h3-4,7-8H,2,5-6H2,1H3
InChIKeyKOEIQCUICJVEIX-UHFFFAOYSA-N
MW319.62 g/mol
LogP4.50
Rot. Bonds5

About 3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole

3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole (PubChem CID 71503614) has the molecular formula C13H13Cl3N2O and a molecular weight of 319.62 g/mol. Its IUPAC name is 3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole.

Molecular Properties

Compound Name3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole
PubChem CID71503614
Molecular FormulaC13H13Cl3N2O
Molecular Weight319.62 g/mol
Exact Mass318.01
IUPAC Name3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole
SMILESCc1cc(OCCCCl)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl3N2O/c1-9-7-13(19-6-2-5-14)17-18(9)10-3-4-11(15)12(16)8-10/h3-4,7-8H,2,5-6H2,1H3
InChIKeyKOEIQCUICJVEIX-UHFFFAOYSA-N
XLogP4.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.62
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-5-methyl-3-(2-pyrrolidin-1-ylethoxy)pyrazole;hydrochloride
CID 67203920
1-[4-[4-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxybutyl]piperazin-1-yl]ethanone
CID 24743842
1-[2-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]oxyethyl]pyrrolidin-3-amine
CID 11595561
1-(3,4-dichlorophenyl)-5-methyl-3-[[2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]pyrazole
CID 123281422
1-[2-[1-(3,4-dichlorophenyl)-5-propan-2-ylpyrazol-3-yl]oxyethyl]piperidine
CID 11689464
1-(3,4-dichlorophenyl)-5-propan-2-yl-3-(2-pyrrolidin-1-ylethoxy)pyrazole
CID 11689185
2-chloro-5-(3,5-dimethylpyrazol-1-yl)aniline
CID 82512795
1-(3-chloro-4-methoxyphenyl)-3-(chloromethyl)-5-methylpyrazole
CID 94697073
4-[2-[1-(3,4-dichlorophenyl)-5-propan-2-ylpyrazol-3-yl]oxyethyl]morpholine
CID 11668112
1-(3,4-dichlorophenyl)-3-ethoxy-4,5-dimethylpyrazole
CID 71082480
1-[2-(5-methyl-1-naphthalen-2-ylpyrazol-3-yl)oxyethyl]piperidine
CID 11537339
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50884704

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole?
The IUPAC name of 3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole (CID 71503614) is 3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole.
What is the SMILES notation for 3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole?
The canonical SMILES for 3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole is Cc1cc(OCCCCl)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole?
The InChIKey is KOEIQCUICJVEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O/c1-9-7-13(19-6-2-5-14)17-18(9)10-3-4-11(15)12(16)8-10/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole?
3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole has a molecular weight of 319.62 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropoxy)-1-(3,4-dichlorophenyl)-5-methylpyrazole is sourced from PubChem (CID 71503614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).