2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine

C20H27Cl2N3O2 — CID 10273089

IUPAC2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCCc1nn(CCNCC2CCCO2)c(CC)c1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H27Cl2N3O2/c1-3-18-20(27-17-11-14(21)10-15(22)12-17)19(4-2)25(24-18)8-7-23-13-16-6-5-9-26-16/h10-12,16,23H,3-9,13H2,1-2H3
InChIKeyHDHUGHJHTZNDHI-UHFFFAOYSA-N
MW412.36 g/mol
LogP4.88
Rot. Bonds9

About 2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine

2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 10273089) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID10273089
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCCc1nn(CCNCC2CCCO2)c(CC)c1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H27Cl2N3O2/c1-3-18-20(27-17-11-14(21)10-15(22)12-17)19(4-2)25(24-18)8-7-23-13-16-6-5-9-26-16/h10-12,16,23H,3-9,13H2,1-2H3
InChIKeyHDHUGHJHTZNDHI-UHFFFAOYSA-N
XLogP4.88
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(diethylamino)-2-[2-(oxolan-2-ylmethylamino)ethyl]pyridazin-3-one
CID 114397695
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 55088130
6-methyl-2-[2-(oxolan-2-ylmethylamino)ethyl]pyridazin-3-one
CID 55156072
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717405
1-[3,5-diethyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]-N-methylmethanamine
CID 82697791
2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 54797397
3,5-diethyl-1-(oxolan-2-ylmethyl)pyrazol-4-amine
CID 82702523
2-[2-(oxolan-2-ylmethylamino)ethyl]pyridazin-3-one
CID 62848753
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 63106546
N-[(3,5-dichlorophenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014706
2-methylsulfanyl-N-(oxolan-2-ylmethyl)ethanamine
CID 60683831
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of 2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine (CID 10273089) is 2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine is CCc1nn(CCNCC2CCCO2)c(CC)c1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is HDHUGHJHTZNDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O2/c1-3-18-20(27-17-11-14(21)10-15(22)12-17)19(4-2)25(24-18)8-7-23-13-16-6-5-9-26-16/h10-12,16,23H,3-9,13H2,1-2H3.
What are the key properties of 2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine?
2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 412.36 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dichlorophenoxy)-3,5-diethylpyrazol-1-yl]-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 10273089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).