1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine

C14H17BrClN3OS — CID 114656258

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine
SMILESCOCCn1ncc(Br)c1C(N)CSc1cccc(Cl)c1
InChIInChI=1S/C14H17BrClN3OS/c1-20-6-5-19-14(12(15)8-18-19)13(17)9-21-11-4-2-3-10(16)7-11/h2-4,7-8,13H,5-6,9,17H2,1H3
InChIKeyUPJPDICKOWEJSZ-UHFFFAOYSA-N
MW390.73 g/mol
LogP3.74
Rot. Bonds7

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine (PubChem CID 114656258) has the molecular formula C14H17BrClN3OS and a molecular weight of 390.73 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine
PubChem CID114656258
Molecular FormulaC14H17BrClN3OS
Molecular Weight390.73 g/mol
Exact Mass389.00
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine
SMILESCOCCn1ncc(Br)c1C(N)CSc1cccc(Cl)c1
InChIInChI=1S/C14H17BrClN3OS/c1-20-6-5-19-14(12(15)8-18-19)13(17)9-21-11-4-2-3-10(16)7-11/h2-4,7-8,13H,5-6,9,17H2,1H3
InChIKeyUPJPDICKOWEJSZ-UHFFFAOYSA-N
XLogP3.74
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine
CID 114656257
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-chlorophenyl)sulfanylethanamine
CID 114656252
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine
CID 114646758
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-methoxyethoxy)ethanamine
CID 114032989
(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 107946811
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-fluorophenyl)ethanamine
CID 114648281
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-fluorophenyl)methanamine
CID 107995349
2-(3-bromophenyl)sulfanyl-1-(4-methoxy-1-propylpyrazol-5-yl)ethanamine
CID 114656350
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-chloro-2-methylphenyl)methanamine
CID 107103101
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-2-fluorophenyl)methanol
CID 114643608
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]nonan-1-amine
CID 105043060
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]but-3-en-1-amine
CID 114660808

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine (CID 114656258) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine is COCCn1ncc(Br)c1C(N)CSc1cccc(Cl)c1.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine?
The InChIKey is UPJPDICKOWEJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3OS/c1-20-6-5-19-14(12(15)8-18-19)13(17)9-21-11-4-2-3-10(16)7-11/h2-4,7-8,13H,5-6,9,17H2,1H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine has a molecular weight of 390.73 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine is sourced from PubChem (CID 114656258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).