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

C16H15BrF2N4O2 — CID 164718885

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol
SMILESCCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2CO)c1Br
InChIInChI=1S/C16H15BrF2N4O2/c1-2-22-16(17)11(6-20-22)15(25)14-12(19)7-21-23(14)13-4-3-10(18)5-9(13)8-24/h3-7,15,24-25H,2,8H2,1H3
InChIKeyHXYCFEJZCGHPNX-UHFFFAOYSA-N
MW413.22 g/mol
LogP2.70
Rot. Bonds5

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

(5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol (PubChem CID 164718885) has the molecular formula C16H15BrF2N4O2 and a molecular weight of 413.22 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol
PubChem CID164718885
Molecular FormulaC16H15BrF2N4O2
Molecular Weight413.22 g/mol
Exact Mass412.03
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol
SMILESCCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2CO)c1Br
InChIInChI=1S/C16H15BrF2N4O2/c1-2-22-16(17)11(6-20-22)15(25)14-12(19)7-21-23(14)13-4-3-10(18)5-9(13)8-24/h3-7,15,24-25H,2,8H2,1H3
InChIKeyHXYCFEJZCGHPNX-UHFFFAOYSA-N
XLogP2.70
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 52.70
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)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol (CID 164718885) is (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol is CCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2CO)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol?
The InChIKey is HXYCFEJZCGHPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N4O2/c1-2-22-16(17)11(6-20-22)15(25)14-12(19)7-21-23(14)13-4-3-10(18)5-9(13)8-24/h3-7,15,24-25H,2,8H2,1H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol?
(5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol has a molecular weight of 413.22 g/mol, XLogP of 2.70, 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)-[4-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-5-yl]methanol is sourced from PubChem (CID 164718885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).