5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile

C20H19BrFN5O — CID 164718629

IUPAC5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile
SMILESC=C(OCC)c1cc(F)ccc1-n1nc(C#N)cc1Cc1cnn(CC)c1Br
InChIInChI=1S/C20H19BrFN5O/c1-4-26-20(21)14(12-24-26)8-17-10-16(11-23)25-27(17)19-7-6-15(22)9-18(19)13(3)28-5-2/h6-7,9-10,12H,3-5,8H2,1-2H3
InChIKeyBYKLSVMNULAXLI-UHFFFAOYSA-N
MW444.31 g/mol
LogP4.46
Rot. Bonds7

About 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile

5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile (PubChem CID 164718629) has the molecular formula C20H19BrFN5O and a molecular weight of 444.31 g/mol. Its IUPAC name is 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile
PubChem CID164718629
Molecular FormulaC20H19BrFN5O
Molecular Weight444.31 g/mol
Exact Mass443.08
IUPAC Name5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile
SMILESC=C(OCC)c1cc(F)ccc1-n1nc(C#N)cc1Cc1cnn(CC)c1Br
InChIInChI=1S/C20H19BrFN5O/c1-4-26-20(21)14(12-24-26)8-17-10-16(11-23)25-27(17)19-7-6-15(22)9-18(19)13(3)28-5-2/h6-7,9-10,12H,3-5,8H2,1-2H3
InChIKeyBYKLSVMNULAXLI-UHFFFAOYSA-N
XLogP4.46
TPSA68.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile (CID 164718629) is 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile is C=C(OCC)c1cc(F)ccc1-n1nc(C#N)cc1Cc1cnn(CC)c1Br.
What is the InChIKey of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile?
The InChIKey is BYKLSVMNULAXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN5O/c1-4-26-20(21)14(12-24-26)8-17-10-16(11-23)25-27(17)19-7-6-15(22)9-18(19)13(3)28-5-2/h6-7,9-10,12H,3-5,8H2,1-2H3.
What are the key properties of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile?
5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile has a molecular weight of 444.31 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 164718629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).