5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile

C23H18Br2FN7O3 — CID 164718573

IUPAC5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile
SMILESCCn1ncc(Cc2c(C#N)cnn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br
InChIInChI=1S/C23H18Br2FN7O3/c1-3-31-22(25)14(10-29-31)6-20-15(9-27)11-30-32(20)19-5-4-17(26)8-18(19)13(2)36-21-7-16(24)12-28-23(21)33(34)35/h4-5,7-8,10-13H,3,6H2,1-2H3
InChIKeyXUSRYDZABKZOHV-UHFFFAOYSA-N
MW619.25 g/mol
LogP5.66
Rot. Bonds8

About 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile

5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile (PubChem CID 164718573) has the molecular formula C23H18Br2FN7O3 and a molecular weight of 619.25 g/mol. Its IUPAC name is 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile
PubChem CID164718573
Molecular FormulaC23H18Br2FN7O3
Molecular Weight619.25 g/mol
Exact Mass616.98
IUPAC Name5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile
SMILESCCn1ncc(Cc2c(C#N)cnn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br
InChIInChI=1S/C23H18Br2FN7O3/c1-3-31-22(25)14(10-29-31)6-20-15(9-27)11-30-32(20)19-5-4-17(26)8-18(19)13(2)36-21-7-16(24)12-28-23(21)33(34)35/h4-5,7-8,10-13H,3,6H2,1-2H3
InChIKeyXUSRYDZABKZOHV-UHFFFAOYSA-N
XLogP5.66
TPSA124.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.25
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile (CID 164718573) is 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile is CCn1ncc(Cc2c(C#N)cnn2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br.
What is the InChIKey of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile?
The InChIKey is XUSRYDZABKZOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2FN7O3/c1-3-31-22(25)14(10-29-31)6-20-15(9-27)11-30-32(20)19-5-4-17(26)8-18(19)13(2)36-21-7-16(24)12-28-23(21)33(34)35/h4-5,7-8,10-13H,3,6H2,1-2H3.
What are the key properties of 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile?
5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile has a molecular weight of 619.25 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-1-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 164718573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).