1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol

C17H18BrFN4O — CID 164719116

IUPAC1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol
SMILESCCn1ncc(Cc2cncn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C17H18BrFN4O/c1-3-23-17(18)12(8-21-23)6-14-9-20-10-22(14)16-5-4-13(19)7-15(16)11(2)24/h4-5,7-11,24H,3,6H2,1-2H3
InChIKeyGEHCMHPSMQUFME-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.63
Rot. Bonds5

About 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol

1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol (PubChem CID 164719116) has the molecular formula C17H18BrFN4O and a molecular weight of 393.26 g/mol. Its IUPAC name is 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol
PubChem CID164719116
Molecular FormulaC17H18BrFN4O
Molecular Weight393.26 g/mol
Exact Mass392.06
IUPAC Name1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol
SMILESCCn1ncc(Cc2cncn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C17H18BrFN4O/c1-3-23-17(18)12(8-21-23)6-14-9-20-10-22(14)16-5-4-13(19)7-15(16)11(2)24/h4-5,7-11,24H,3,6H2,1-2H3
InChIKeyGEHCMHPSMQUFME-UHFFFAOYSA-N
XLogP3.63
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol?
The IUPAC name of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol (CID 164719116) is 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol.
What is the SMILES notation for 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol?
The canonical SMILES for 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol is CCn1ncc(Cc2cncn2-c2ccc(F)cc2C(C)O)c1Br.
What is the InChIKey of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol?
The InChIKey is GEHCMHPSMQUFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN4O/c1-3-23-17(18)12(8-21-23)6-14-9-20-10-22(14)16-5-4-13(19)7-15(16)11(2)24/h4-5,7-11,24H,3,6H2,1-2H3.
What are the key properties of 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol?
1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol has a molecular weight of 393.26 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 164719116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).