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

C18H15BrF2N4O3 — CID 164719019

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone
SMILESCCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C2OCCO2)c1Br
InChIInChI=1S/C18H15BrF2N4O3/c1-2-24-17(19)12(8-22-24)16(26)15-13(21)9-23-25(15)14-4-3-10(20)7-11(14)18-27-5-6-28-18/h3-4,7-9,18H,2,5-6H2,1H3
InChIKeyFRTLKJIYKWBYKJ-UHFFFAOYSA-N
MW453.24 g/mol
LogP3.41
Rot. Bonds5

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

(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone (PubChem CID 164719019) has the molecular formula C18H15BrF2N4O3 and a molecular weight of 453.24 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone
PubChem CID164719019
Molecular FormulaC18H15BrF2N4O3
Molecular Weight453.24 g/mol
Exact Mass452.03
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone
SMILESCCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C2OCCO2)c1Br
InChIInChI=1S/C18H15BrF2N4O3/c1-2-24-17(19)12(8-22-24)16(26)15-13(21)9-23-25(15)14-4-3-10(20)7-11(14)18-27-5-6-28-18/h3-4,7-9,18H,2,5-6H2,1H3
InChIKeyFRTLKJIYKWBYKJ-UHFFFAOYSA-N
XLogP3.41
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 53.41
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)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone (CID 164719019) is (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone is CCn1ncc(C(=O)c2c(F)cnn2-c2ccc(F)cc2C2OCCO2)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?
The InChIKey is FRTLKJIYKWBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N4O3/c1-2-24-17(19)12(8-22-24)16(26)15-13(21)9-23-25(15)14-4-3-10(20)7-11(14)18-27-5-6-28-18/h3-4,7-9,18H,2,5-6H2,1H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone?
(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone has a molecular weight of 453.24 g/mol, XLogP of 3.41, 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)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanone is sourced from PubChem (CID 164719019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).