(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol

C15H25BrN4O2S — CID 167278911

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol
SMILESCCn1ncc(C(O)c2nccn2COCCS(C)(C)C)c1Br
InChIInChI=1S/C15H25BrN4O2S/c1-5-20-14(16)12(10-18-20)13(21)15-17-6-7-19(15)11-22-8-9-23(2,3)4/h6-7,10,13,21H,5,8-9,11H2,1-4H3
InChIKeyQWAINYWVCIFCPI-UHFFFAOYSA-N
MW405.36 g/mol
LogP2.61
Rot. Bonds8

About (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol

(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol (PubChem CID 167278911) has the molecular formula C15H25BrN4O2S and a molecular weight of 405.36 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol
PubChem CID167278911
Molecular FormulaC15H25BrN4O2S
Molecular Weight405.36 g/mol
Exact Mass404.09
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol
SMILESCCn1ncc(C(O)c2nccn2COCCS(C)(C)C)c1Br
InChIInChI=1S/C15H25BrN4O2S/c1-5-20-14(16)12(10-18-20)13(21)15-17-6-7-19(15)11-22-8-9-23(2,3)4/h6-7,10,13,21H,5,8-9,11H2,1-4H3
InChIKeyQWAINYWVCIFCPI-UHFFFAOYSA-N
XLogP2.61
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol (CID 167278911) is (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol is CCn1ncc(C(O)c2nccn2COCCS(C)(C)C)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol?
The InChIKey is QWAINYWVCIFCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O2S/c1-5-20-14(16)12(10-18-20)13(21)15-17-6-7-19(15)11-22-8-9-23(2,3)4/h6-7,10,13,21H,5,8-9,11H2,1-4H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol?
(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol has a molecular weight of 405.36 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]methanol is sourced from PubChem (CID 167278911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).