1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol

C16H17BrFN5O — CID 166559887

IUPAC1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol
SMILESCCn1ncc(Cn2nccc2-c2ncc(F)cc2C(C)O)c1Br
InChIInChI=1S/C16H17BrFN5O/c1-3-22-16(17)11(7-21-22)9-23-14(4-5-20-23)15-13(10(2)24)6-12(18)8-19-15/h4-8,10,24H,3,9H2,1-2H3
InChIKeyVDOBQQMGERVMBS-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.16
Rot. Bonds5

About 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol

1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol (PubChem CID 166559887) has the molecular formula C16H17BrFN5O and a molecular weight of 394.25 g/mol. Its IUPAC name is 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol
PubChem CID166559887
Molecular FormulaC16H17BrFN5O
Molecular Weight394.25 g/mol
Exact Mass393.06
IUPAC Name1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol
SMILESCCn1ncc(Cn2nccc2-c2ncc(F)cc2C(C)O)c1Br
InChIInChI=1S/C16H17BrFN5O/c1-3-22-16(17)11(7-21-22)9-23-14(4-5-20-23)15-13(10(2)24)6-12(18)8-19-15/h4-8,10,24H,3,9H2,1-2H3
InChIKeyVDOBQQMGERVMBS-UHFFFAOYSA-N
XLogP3.16
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol?
The IUPAC name of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol (CID 166559887) is 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol.
What is the SMILES notation for 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol?
The canonical SMILES for 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol is CCn1ncc(Cn2nccc2-c2ncc(F)cc2C(C)O)c1Br.
What is the InChIKey of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol?
The InChIKey is VDOBQQMGERVMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN5O/c1-3-22-16(17)11(7-21-22)9-23-14(4-5-20-23)15-13(10(2)24)6-12(18)8-19-15/h4-8,10,24H,3,9H2,1-2H3.
What are the key properties of 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol?
1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol has a molecular weight of 394.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol is sourced from PubChem (CID 166559887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).