2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine

C13H22ClN3O — CID 104996892

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)C1COC(C)C1
InChIInChI=1S/C13H22ClN3O/c1-8-5-10(7-18-8)11(15-3)6-12-13(14)9(2)16-17(12)4/h8,10-11,15H,5-7H2,1-4H3
InChIKeyKKYNHJFKDQEWKO-UHFFFAOYSA-N
MW271.79 g/mol
LogP1.94
Rot. Bonds4

About 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine (PubChem CID 104996892) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
PubChem CID104996892
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)C1COC(C)C1
InChIInChI=1S/C13H22ClN3O/c1-8-5-10(7-18-8)11(15-3)6-12-13(14)9(2)16-17(12)4/h8,10-11,15H,5-7H2,1-4H3
InChIKeyKKYNHJFKDQEWKO-UHFFFAOYSA-N
XLogP1.94
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
CID 104996890
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
CID 104998923
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
CID 104998621
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-methyloxolan-3-yl)ethanamine
CID 105000580
[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclopropylethyl]hydrazine
CID 105202592
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79659017
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
CID 79974421
[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]hydrazine
CID 105265889
[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethyl]hydrazine
CID 105316051
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylethanamine
CID 115387887
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603689
2-(furan-3-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
CID 105030244

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine (CID 104996892) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine is CNC(Cc1c(Cl)c(C)nn1C)C1COC(C)C1.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine?
The InChIKey is KKYNHJFKDQEWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-8-5-10(7-18-8)11(15-3)6-12-13(14)9(2)16-17(12)4/h8,10-11,15H,5-7H2,1-4H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine has a molecular weight of 271.79 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine is sourced from PubChem (CID 104996892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).