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

C16H14BrFN4O2 — CID 167387736

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone
SMILESCCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2CO)c1Br
InChIInChI=1S/C16H14BrFN4O2/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/h3-8,23H,2,9H2,1H3
InChIKeyRBGJGMZBKQCXFV-UHFFFAOYSA-N
MW393.22 g/mol
LogP2.71
Rot. Bonds5

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

(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone (PubChem CID 167387736) has the molecular formula C16H14BrFN4O2 and a molecular weight of 393.22 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone
PubChem CID167387736
Molecular FormulaC16H14BrFN4O2
Molecular Weight393.22 g/mol
Exact Mass392.03
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone
SMILESCCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2CO)c1Br
InChIInChI=1S/C16H14BrFN4O2/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/h3-8,23H,2,9H2,1H3
InChIKeyRBGJGMZBKQCXFV-UHFFFAOYSA-N
XLogP2.71
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 52.71
H-Bond Donors ≤ 51
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]methanone?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone (CID 167387736) is (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone 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]methanone?
The InChIKey is RBGJGMZBKQCXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O2/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/h3-8,23H,2,9H2,1H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone?
(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(hydroxymethyl)phenyl]pyrazol-3-yl]methanone has a molecular weight of 393.22 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 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]methanone is sourced from PubChem (CID 167387736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).