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

C17H16BrFN4O2 — CID 164718954

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone
SMILESCCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C17H16BrFN4O2/c1-3-22-17(18)13(9-21-22)16(25)15-6-7-20-23(15)14-5-4-11(19)8-12(14)10(2)24/h4-10,24H,3H2,1-2H3
InChIKeyGAFUXXOMNNTPPB-UHFFFAOYSA-N
MW407.24 g/mol
LogP3.27
Rot. Bonds5

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

(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone (PubChem CID 164718954) has the molecular formula C17H16BrFN4O2 and a molecular weight of 407.24 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone
PubChem CID164718954
Molecular FormulaC17H16BrFN4O2
Molecular Weight407.24 g/mol
Exact Mass406.04
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone
SMILESCCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C17H16BrFN4O2/c1-3-22-17(18)13(9-21-22)16(25)15-6-7-20-23(15)14-5-4-11(19)8-12(14)10(2)24/h4-10,24H,3H2,1-2H3
InChIKeyGAFUXXOMNNTPPB-UHFFFAOYSA-N
XLogP3.27
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 53.27
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-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone (CID 164718954) is (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone is CCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C(C)O)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone?
The InChIKey is GAFUXXOMNNTPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2/c1-3-22-17(18)13(9-21-22)16(25)15-6-7-20-23(15)14-5-4-11(19)8-12(14)10(2)24/h4-10,24H,3H2,1-2H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone?
(5-bromo-1-ethylpyrazol-4-yl)-[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone has a molecular weight of 407.24 g/mol, XLogP of 3.27, 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-(1-hydroxyethyl)phenyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 164718954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).