3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole

C16H27ClN2 — CID 114211844

IUPAC3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole
SMILESCC(C)(C)CCC(Cl)Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C16H27ClN2/c1-16(2,3)10-8-13(17)12-14-9-11-19(18-14)15-6-4-5-7-15/h9,11,13,15H,4-8,10,12H2,1-3H3
InChIKeyYEMNOGSXJNTWOG-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.97
Rot. Bonds5

About 3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole

3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole (PubChem CID 114211844) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is 3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole.

Molecular Properties

Compound Name3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole
PubChem CID114211844
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole
SMILESCC(C)(C)CCC(Cl)Cc1ccn(C2CCCC2)n1
InChIInChI=1S/C16H27ClN2/c1-16(2,3)10-8-13(17)12-14-9-11-19(18-14)15-6-4-5-7-15/h9,11,13,15H,4-8,10,12H2,1-3H3
InChIKeyYEMNOGSXJNTWOG-UHFFFAOYSA-N
XLogP4.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloropropyl)-1-cyclopentylpyrazole
CID 130480485
3-(3-chloro-4,4-dimethylpentyl)-1-cyclopentylpyrazole
CID 64779835
4-(1-cyclopentylpyrazol-3-yl)-3-methylbutan-1-amine
CID 81013541
1-(1-cyclohexylpyrazol-3-yl)-5,5,5-trifluoro-N-methylpentan-2-amine
CID 79954390
1-(1-cyclopentylpyrazol-3-yl)butan-2-amine
CID 64785877
3-(3-bromo-4,4-dimethylpentyl)-1-cyclopentylpyrazole
CID 64777282
3-[2,2-bis(chloromethyl)-3-methylbutyl]-1-cyclopentylpyrazole
CID 79447968
3-(4-chloroheptyl)-1-cyclohexylpyrazole
CID 64778760
1-(1-cyclopentylpyrazol-3-yl)-N-ethyl-5,5,5-trifluoropentan-2-amine
CID 79954725
2-[(1-cyclopentylpyrazol-3-yl)methyl]-N-ethyl-3,3-dimethylbutan-1-amine
CID 83138326
2-(1-cyclohexylpyrazol-3-yl)-1-(1-ethylcyclopentyl)ethanol
CID 115805003
1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine
CID 104987856

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole?
The IUPAC name of 3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole (CID 114211844) is 3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole.
What is the SMILES notation for 3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole?
The canonical SMILES for 3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole is CC(C)(C)CCC(Cl)Cc1ccn(C2CCCC2)n1.
What is the InChIKey of 3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole?
The InChIKey is YEMNOGSXJNTWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-16(2,3)10-8-13(17)12-14-9-11-19(18-14)15-6-4-5-7-15/h9,11,13,15H,4-8,10,12H2,1-3H3.
What are the key properties of 3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole?
3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole has a molecular weight of 282.86 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5,5-dimethylhexyl)-1-cyclopentylpyrazole is sourced from PubChem (CID 114211844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).