(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol

C16H16BrFN4O2 — CID 164719102

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol
SMILESCCn1ncc(C(O)c2ccnn2-c2ccc(F)cc2CO)c1Br
InChIInChI=1S/C16H16BrFN4O2/c1-2-21-16(17)12(8-20-21)15(24)14-5-6-19-22(14)13-4-3-11(18)7-10(13)9-23/h3-8,15,23-24H,2,9H2,1H3
InChIKeyOYFBQPUCTRQZLJ-UHFFFAOYSA-N
MW395.23 g/mol
LogP2.56
Rot. Bonds5

About (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol

(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol (PubChem CID 164719102) has the molecular formula C16H16BrFN4O2 and a molecular weight of 395.23 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol
PubChem CID164719102
Molecular FormulaC16H16BrFN4O2
Molecular Weight395.23 g/mol
Exact Mass394.04
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol
SMILESCCn1ncc(C(O)c2ccnn2-c2ccc(F)cc2CO)c1Br
InChIInChI=1S/C16H16BrFN4O2/c1-2-21-16(17)12(8-20-21)15(24)14-5-6-19-22(14)13-4-3-11(18)7-10(13)9-23/h3-8,15,23-24H,2,9H2,1H3
InChIKeyOYFBQPUCTRQZLJ-UHFFFAOYSA-N
XLogP2.56
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol (CID 164719102) is (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol is CCn1ncc(C(O)c2ccnn2-c2ccc(F)cc2CO)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol?
The InChIKey is OYFBQPUCTRQZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4O2/c1-2-21-16(17)12(8-20-21)15(24)14-5-6-19-22(14)13-4-3-11(18)7-10(13)9-23/h3-8,15,23-24H,2,9H2,1H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol?
(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol has a molecular weight of 395.23 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanol is sourced from PubChem (CID 164719102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).