2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine

C16H21Cl2N3O — CID 3013458

IUPAC2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine
SMILESCCc1c(CCN)nn(C(C)C)c1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H21Cl2N3O/c1-4-14-15(5-6-19)20-21(10(2)3)16(14)22-13-8-11(17)7-12(18)9-13/h7-10H,4-6,19H2,1-3H3
InChIKeyUSHOTNKCDVAVNT-UHFFFAOYSA-N
MW342.27 g/mol
LogP4.63
Rot. Bonds6

About 2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine

2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine (PubChem CID 3013458) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is 2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine
PubChem CID3013458
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC Name2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine
SMILESCCc1c(CCN)nn(C(C)C)c1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H21Cl2N3O/c1-4-14-15(5-6-19)20-21(10(2)3)16(14)22-13-8-11(17)7-12(18)9-13/h7-10H,4-6,19H2,1-3H3
InChIKeyUSHOTNKCDVAVNT-UHFFFAOYSA-N
XLogP4.63
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbonitrile
CID 3850056
US10183913, Example 253
CID 138375375
US11312688, Example 256
CID 164607416
US11576897, Example 138
CID 56600756
US10183913, Example 350
CID 68029083
1-(1-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)methanamine
CID 56718908
[(4-{[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]methyl}-2-morpholinyl)methyl]amine dihydrochloride
CID 56721078
N-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 56796543
N-[(4-ethoxyphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 72022606
[5-(3,5-Dichlorophenoxy)-1,4-diethyl-pyrazol-3-yl]methanol
CID 3013454
[5-(3,5-Dichlorophenoxy)-1-ethyl-4-propyl-pyrazol-3-yl]methanol
CID 3013455
2-[5-(3,5-Dichlorophenoxy)-4-ethyl-1-isopropyl-pyrazol-3-yl]ethanol
CID 3013456

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine?
The IUPAC name of 2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine (CID 3013458) is 2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine is CCc1c(CCN)nn(C(C)C)c1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine?
The InChIKey is USHOTNKCDVAVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O/c1-4-14-15(5-6-19)20-21(10(2)3)16(14)22-13-8-11(17)7-12(18)9-13/h7-10H,4-6,19H2,1-3H3.
What are the key properties of 2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine?
2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine has a molecular weight of 342.27 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dichlorophenoxy)-4-ethyl-1-propan-2-ylpyrazol-3-yl]ethanamine is sourced from PubChem (CID 3013458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).