(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone

C18H16BrFN4O3 — CID 164718537

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone
SMILESCCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)c1Br
InChIInChI=1S/C18H16BrFN4O3/c1-2-23-17(19)13(10-22-23)16(25)15-5-6-21-24(15)14-4-3-11(20)9-12(14)18-26-7-8-27-18/h3-6,9-10,18H,2,7-8H2,1H3
InChIKeyDXWSRVAJGQJFDD-UHFFFAOYSA-N
MW435.25 g/mol
LogP3.27
Rot. Bonds5

About (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone

(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone (PubChem CID 164718537) has the molecular formula C18H16BrFN4O3 and a molecular weight of 435.25 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone
PubChem CID164718537
Molecular FormulaC18H16BrFN4O3
Molecular Weight435.25 g/mol
Exact Mass434.04
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone
SMILESCCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)c1Br
InChIInChI=1S/C18H16BrFN4O3/c1-2-23-17(19)13(10-22-23)16(25)15-5-6-21-24(15)14-4-3-11(20)9-12(14)18-26-7-8-27-18/h3-6,9-10,18H,2,7-8H2,1H3
InChIKeyDXWSRVAJGQJFDD-UHFFFAOYSA-N
XLogP3.27
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone (CID 164718537) is (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone is CCn1ncc(C(=O)c2ccnn2-c2ccc(F)cc2C2OCCO2)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone?
The InChIKey is DXWSRVAJGQJFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O3/c1-2-23-17(19)13(10-22-23)16(25)15-5-6-21-24(15)14-4-3-11(20)9-12(14)18-26-7-8-27-18/h3-6,9-10,18H,2,7-8H2,1H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone?
(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone has a molecular weight of 435.25 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 164718537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).