5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

C21H14BrClFN7O3 — CID 164718763

IUPAC5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)cc1Cc1cc(Cl)nn1-c1ccc(F)cc1COc1cc(Br)cnc1[N+](=O)[O-]
InChIInChI=1S/C21H14BrClFN7O3/c1-29-16(6-15(9-25)27-29)7-17-8-20(23)28-30(17)18-3-2-14(24)4-12(18)11-34-19-5-13(22)10-26-21(19)31(32)33/h2-6,8,10H,7,11H2,1H3
InChIKeyYVCBUBSJTJLIFM-UHFFFAOYSA-N
MW546.74 g/mol
LogP4.51
Rot. Bonds7

About 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164718763) has the molecular formula C21H14BrClFN7O3 and a molecular weight of 546.74 g/mol. Its IUPAC name is 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164718763
Molecular FormulaC21H14BrClFN7O3
Molecular Weight546.74 g/mol
Exact Mass545.00
IUPAC Name5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)cc1Cc1cc(Cl)nn1-c1ccc(F)cc1COc1cc(Br)cnc1[N+](=O)[O-]
InChIInChI=1S/C21H14BrClFN7O3/c1-29-16(6-15(9-25)27-29)7-17-8-20(23)28-30(17)18-3-2-14(24)4-12(18)11-34-19-5-13(22)10-26-21(19)31(32)33/h2-6,8,10H,7,11H2,1H3
InChIKeyYVCBUBSJTJLIFM-UHFFFAOYSA-N
XLogP4.51
TPSA124.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.74
LogP ≤ 54.51
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-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 164718763) is 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is Cn1nc(C#N)cc1Cc1cc(Cl)nn1-c1ccc(F)cc1COc1cc(Br)cnc1[N+](=O)[O-].
What is the InChIKey of 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is YVCBUBSJTJLIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClFN7O3/c1-29-16(6-15(9-25)27-29)7-17-8-20(23)28-30(17)18-3-2-14(24)4-12(18)11-34-19-5-13(22)10-26-21(19)31(32)33/h2-6,8,10H,7,11H2,1H3.
What are the key properties of 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?
5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 546.74 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-[(5-bromo-2-nitro-3-pyridinyl)oxymethyl]-4-fluorophenyl]-3-chloropyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164718763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).