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

C19H20BrFN4O2 — CID 164718615

IUPAC4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole
SMILESCCn1ncc(Cc2cn(C)nc2-c2ccc(F)cc2C2OCCO2)c1Br
InChIInChI=1S/C19H20BrFN4O2/c1-3-25-18(20)12(10-22-25)8-13-11-24(2)23-17(13)15-5-4-14(21)9-16(15)19-26-6-7-27-19/h4-5,9-11,19H,3,6-8H2,1-2H3
InChIKeyWIBUZXARJCHIOM-UHFFFAOYSA-N
MW435.30 g/mol
LogP3.84
Rot. Bonds5

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

4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole (PubChem CID 164718615) has the molecular formula C19H20BrFN4O2 and a molecular weight of 435.30 g/mol. Its IUPAC name is 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole
PubChem CID164718615
Molecular FormulaC19H20BrFN4O2
Molecular Weight435.30 g/mol
Exact Mass434.08
IUPAC Name4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole
SMILESCCn1ncc(Cc2cn(C)nc2-c2ccc(F)cc2C2OCCO2)c1Br
InChIInChI=1S/C19H20BrFN4O2/c1-3-25-18(20)12(10-22-25)8-13-11-24(2)23-17(13)15-5-4-14(21)9-16(15)19-26-6-7-27-19/h4-5,9-11,19H,3,6-8H2,1-2H3
InChIKeyWIBUZXARJCHIOM-UHFFFAOYSA-N
XLogP3.84
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole?
The IUPAC name of 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole (CID 164718615) is 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole.
What is the SMILES notation for 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole?
The canonical SMILES for 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole is CCn1ncc(Cc2cn(C)nc2-c2ccc(F)cc2C2OCCO2)c1Br.
What is the InChIKey of 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole?
The InChIKey is WIBUZXARJCHIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4O2/c1-3-25-18(20)12(10-22-25)8-13-11-24(2)23-17(13)15-5-4-14(21)9-16(15)19-26-6-7-27-19/h4-5,9-11,19H,3,6-8H2,1-2H3.
What are the key properties of 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole?
4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole has a molecular weight of 435.30 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-1-methylpyrazole is sourced from PubChem (CID 164718615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).