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

C17H15BrF2N4O2 — CID 164719214

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone
SMILESCCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C17H15BrF2N4O2/c1-3-23-17(18)12(7-21-23)16(26)15-13(20)8-22-24(15)14-5-4-10(19)6-11(14)9(2)25/h4-9,25H,3H2,1-2H3
InChIKeyKOWBMHIINKZLGJ-UHFFFAOYSA-N
MW425.23 g/mol
LogP3.41
Rot. Bonds5

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

(5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone (PubChem CID 164719214) has the molecular formula C17H15BrF2N4O2 and a molecular weight of 425.23 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone
PubChem CID164719214
Molecular FormulaC17H15BrF2N4O2
Molecular Weight425.23 g/mol
Exact Mass424.03
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone
SMILESCCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C(C)O)c1Br
InChIInChI=1S/C17H15BrF2N4O2/c1-3-23-17(18)12(7-21-23)16(26)15-13(20)8-22-24(15)14-5-4-10(19)6-11(14)9(2)25/h4-9,25H,3H2,1-2H3
InChIKeyKOWBMHIINKZLGJ-UHFFFAOYSA-N
XLogP3.41
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 53.41
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)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone (CID 164719214) is (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone is CCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C(C)O)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone?
The InChIKey is KOWBMHIINKZLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N4O2/c1-3-23-17(18)12(7-21-23)16(26)15-13(20)8-22-24(15)14-5-4-10(19)6-11(14)9(2)25/h4-9,25H,3H2,1-2H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone?
(5-bromo-1-ethylpyrazol-4-yl)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone has a molecular weight of 425.23 g/mol, XLogP of 3.41, 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)-[4-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone is sourced from PubChem (CID 164719214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).