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

C18H17BrF2N4O3 — CID 164718719

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol
SMILESCCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2C2OCCO2)c1Br
InChIInChI=1S/C18H17BrF2N4O3/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/h3-4,7-9,16,18,26H,2,5-6H2,1H3
InChIKeyOSRGQVXVYIDZHR-UHFFFAOYSA-N
MW455.26 g/mol
LogP3.26
Rot. Bonds5

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

(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol (PubChem CID 164718719) has the molecular formula C18H17BrF2N4O3 and a molecular weight of 455.26 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]methanol.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol
PubChem CID164718719
Molecular FormulaC18H17BrF2N4O3
Molecular Weight455.26 g/mol
Exact Mass454.05
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol
SMILESCCn1ncc(C(O)c2c(F)cnn2-c2ccc(F)cc2C2OCCO2)c1Br
InChIInChI=1S/C18H17BrF2N4O3/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/h3-4,7-9,16,18,26H,2,5-6H2,1H3
InChIKeyOSRGQVXVYIDZHR-UHFFFAOYSA-N
XLogP3.26
TPSA74.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
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]methanol?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol (CID 164718719) is (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol.
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]methanol?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol 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]methanol?
The InChIKey is OSRGQVXVYIDZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N4O3/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/h3-4,7-9,16,18,26H,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]methanol?
(5-bromo-1-ethylpyrazol-4-yl)-[1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-4-fluoropyrazol-5-yl]methanol has a molecular weight of 455.26 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 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]methanol is sourced from PubChem (CID 164718719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).