4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride

C16H22Cl2N2O — CID 163332805

IUPAC4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
SMILESCc1n[nH]c(C)c1CCCCCOc1cccc(Cl)c1.Cl
InChIInChI=1S/C16H21ClN2O.ClH/c1-12-16(13(2)19-18-12)9-4-3-5-10-20-15-8-6-7-14(17)11-15;/h6-8,11H,3-5,9-10H2,1-2H3,(H,18,19);1H
InChIKeySJGUUGFRRNPSAW-UHFFFAOYSA-N
MW329.27 g/mol
LogP4.89
Rot. Bonds7

About 4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride

4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride (PubChem CID 163332805) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is 4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Name4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
PubChem CID163332805
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
SMILESCc1n[nH]c(C)c1CCCCCOc1cccc(Cl)c1.Cl
InChIInChI=1S/C16H21ClN2O.ClH/c1-12-16(13(2)19-18-12)9-4-3-5-10-20-15-8-6-7-14(17)11-15;/h6-8,11H,3-5,9-10H2,1-2H3,(H,18,19);1H
InChIKeySJGUUGFRRNPSAW-UHFFFAOYSA-N
XLogP4.89
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methoxyphenoxy)ethyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 11948795
3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole
CID 2057777
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402
4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 163332795
5-(3-chlorophenoxy)pentan-1-amine;hydrochloride
CID 86262412
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
2-(3-chlorophenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 43397496
2-amino-6-(3-chlorophenoxy)hexane-1-thiol;hydrochloride
CID 18435831
4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
CID 2304782
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethoxyaniline
CID 54865539
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
The IUPAC name of 4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride (CID 163332805) is 4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride.
What is the SMILES notation for 4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
The canonical SMILES for 4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride is Cc1n[nH]c(C)c1CCCCCOc1cccc(Cl)c1.Cl.
What is the InChIKey of 4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
The InChIKey is SJGUUGFRRNPSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O.ClH/c1-12-16(13(2)19-18-12)9-4-3-5-10-20-15-8-6-7-14(17)11-15;/h6-8,11H,3-5,9-10H2,1-2H3,(H,18,19);1H.
What are the key properties of 4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride?
4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride has a molecular weight of 329.27 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride is sourced from PubChem (CID 163332805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).