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

C21H14BrFN6O3S — CID 166559877

IUPAC1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile
SMILESCC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ncsc1Cn1cc(C#N)cn1
InChIInChI=1S/C21H14BrFN6O3S/c1-12(32-18-4-14(22)8-25-21(18)29(30)31)17-5-15(23)2-3-16(17)20-19(33-11-26-20)10-28-9-13(6-24)7-27-28/h2-5,7-9,11-12H,10H2,1H3
InChIKeyYRCPILMVQOGLRW-UHFFFAOYSA-N
MW529.35 g/mol
LogP5.27
Rot. Bonds7

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

1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile (PubChem CID 166559877) has the molecular formula C21H14BrFN6O3S and a molecular weight of 529.35 g/mol. Its IUPAC name is 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile
PubChem CID166559877
Molecular FormulaC21H14BrFN6O3S
Molecular Weight529.35 g/mol
Exact Mass528.00
IUPAC Name1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile
SMILESCC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ncsc1Cn1cc(C#N)cn1
InChIInChI=1S/C21H14BrFN6O3S/c1-12(32-18-4-14(22)8-25-21(18)29(30)31)17-5-15(23)2-3-16(17)20-19(33-11-26-20)10-28-9-13(6-24)7-27-28/h2-5,7-9,11-12H,10H2,1H3
InChIKeyYRCPILMVQOGLRW-UHFFFAOYSA-N
XLogP5.27
TPSA119.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.35
LogP ≤ 55.27
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 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile (CID 166559877) is 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile is CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ncsc1Cn1cc(C#N)cn1.
What is the InChIKey of 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile?
The InChIKey is YRCPILMVQOGLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN6O3S/c1-12(32-18-4-14(22)8-25-21(18)29(30)31)17-5-15(23)2-3-16(17)20-19(33-11-26-20)10-28-9-13(6-24)7-27-28/h2-5,7-9,11-12H,10H2,1H3.
What are the key properties of 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile?
1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile has a molecular weight of 529.35 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 166559877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).