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

C18H20BrFN4O — CID 164718656

IUPAC1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol
SMILESCCn1ncc(Cc2cnn(C)c2Br)c1-c1ccc(F)cc1C(C)O
InChIInChI=1S/C18H20BrFN4O/c1-4-24-17(15-6-5-14(20)8-16(15)11(2)25)12(9-22-24)7-13-10-21-23(3)18(13)19/h5-6,8-11,25H,4,7H2,1-3H3
InChIKeyANYFICIOJOWYFU-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.85
Rot. Bonds5

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

1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol (PubChem CID 164718656) has the molecular formula C18H20BrFN4O and a molecular weight of 407.29 g/mol. Its IUPAC name is 1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol.

Molecular Properties

Compound Name1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol
PubChem CID164718656
Molecular FormulaC18H20BrFN4O
Molecular Weight407.29 g/mol
Exact Mass406.08
IUPAC Name1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol
SMILESCCn1ncc(Cc2cnn(C)c2Br)c1-c1ccc(F)cc1C(C)O
InChIInChI=1S/C18H20BrFN4O/c1-4-24-17(15-6-5-14(20)8-16(15)11(2)25)12(9-22-24)7-13-10-21-23(3)18(13)19/h5-6,8-11,25H,4,7H2,1-3H3
InChIKeyANYFICIOJOWYFU-UHFFFAOYSA-N
XLogP3.85
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol?
The IUPAC name of 1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol (CID 164718656) is 1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol.
What is the SMILES notation for 1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol?
The canonical SMILES for 1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol is CCn1ncc(Cc2cnn(C)c2Br)c1-c1ccc(F)cc1C(C)O.
What is the InChIKey of 1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol?
The InChIKey is ANYFICIOJOWYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN4O/c1-4-24-17(15-6-5-14(20)8-16(15)11(2)25)12(9-22-24)7-13-10-21-23(3)18(13)19/h5-6,8-11,25H,4,7H2,1-3H3.
What are the key properties of 1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol?
1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol has a molecular weight of 407.29 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(5-bromo-1-methylpyrazol-4-yl)methyl]-1-ethylpyrazol-5-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 164718656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).