1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole

C17H23ClN2OS — CID 46230901

IUPAC1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole
SMILESCCOC(c1ccc(Cl)cc1)C(SC(C)(C)C)n1cccn1
InChIInChI=1S/C17H23ClN2OS/c1-5-21-15(13-7-9-14(18)10-8-13)16(22-17(2,3)4)20-12-6-11-19-20/h6-12,15-16H,5H2,1-4H3
InChIKeyLFHYSENBDFRQJR-UHFFFAOYSA-N
MW338.90 g/mol
LogP5.34
Rot. Bonds6

About 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole

1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole (PubChem CID 46230901) has the molecular formula C17H23ClN2OS and a molecular weight of 338.90 g/mol. Its IUPAC name is 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole.

Molecular Properties

Compound Name1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole
PubChem CID46230901
Molecular FormulaC17H23ClN2OS
Molecular Weight338.90 g/mol
Exact Mass338.12
IUPAC Name1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole
SMILESCCOC(c1ccc(Cl)cc1)C(SC(C)(C)C)n1cccn1
InChIInChI=1S/C17H23ClN2OS/c1-5-21-15(13-7-9-14(18)10-8-13)16(22-17(2,3)4)20-12-6-11-19-20/h6-12,15-16H,5H2,1-4H3
InChIKeyLFHYSENBDFRQJR-UHFFFAOYSA-N
XLogP5.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.90
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-chlorophenyl)-4-[3-(4-methylpyrazol-1-yl)propyl]morpholine
CID 95549316
(2R)-2-(3-chloro-4-fluorophenyl)-4-(2-pyrazol-1-ylethyl)morpholine
CID 95175708
(2S)-2-(3-chloro-4-fluorophenyl)-4-(2-pyrazol-1-ylethyl)morpholine
CID 95175709
2-(2-Chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine
CID 121549353
(2R)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine
CID 124619501
(2S)-2-(2-chloro-4-fluorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]morpholine
CID 124619502
2-(3-Chloro-4-fluorophenyl)-4-(2-pyrazol-1-ylethyl)morpholine
CID 132284560
4-(4-Chlorophenyl)-1-[2-[(2-chlorophenyl)methoxy]ethyl]pyrazole
CID 3569125
4-(4-Chlorophenyl)-1-(2-phenylmethoxyethyl)pyrazole
CID 4138685
2-(4-chlorophenyl)-4-[4-(1H-pyrazol-1-yl)butanoyl]morpholine
CID 49507487
[1-(4-Chlorophenyl)-2-pyrazol-1-ylprop-2-enyl] acetate
CID 73057292
[1-(2,4-Dichlorophenyl)-2-pyrazol-1-ylprop-2-enyl] acetate
CID 73057597

Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole?
The IUPAC name of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole (CID 46230901) is 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole.
What is the SMILES notation for 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole?
The canonical SMILES for 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole is CCOC(c1ccc(Cl)cc1)C(SC(C)(C)C)n1cccn1.
What is the InChIKey of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole?
The InChIKey is LFHYSENBDFRQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2OS/c1-5-21-15(13-7-9-14(18)10-8-13)16(22-17(2,3)4)20-12-6-11-19-20/h6-12,15-16H,5H2,1-4H3.
What are the key properties of 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole?
1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole has a molecular weight of 338.90 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]pyrazole is sourced from PubChem (CID 46230901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).