3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine

C22H20BrClFN7O3 — CID 164718552

IUPAC3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine
SMILESCCn1cc(Cc2cn(C)nc2-c2ncc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C22H20BrClFN7O3/c1-4-31-11-14(21(24)29-31)5-13-10-30(3)28-19(13)20-17(7-16(25)9-26-20)12(2)35-18-6-15(23)8-27-22(18)32(33)34/h6-12H,4-5H2,1-3H3
InChIKeyCEDOXURAUYSQOB-UHFFFAOYSA-N
MW564.80 g/mol
LogP5.29
Rot. Bonds8

About 3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine

3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine (PubChem CID 164718552) has the molecular formula C22H20BrClFN7O3 and a molecular weight of 564.80 g/mol. Its IUPAC name is 3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine.

Molecular Properties

Compound Name3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine
PubChem CID164718552
Molecular FormulaC22H20BrClFN7O3
Molecular Weight564.80 g/mol
Exact Mass563.05
IUPAC Name3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine
SMILESCCn1cc(Cc2cn(C)nc2-c2ncc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C22H20BrClFN7O3/c1-4-31-11-14(21(24)29-31)5-13-10-30(3)28-19(13)20-17(7-16(25)9-26-20)12(2)35-18-6-15(23)8-27-22(18)32(33)34/h6-12H,4-5H2,1-3H3
InChIKeyCEDOXURAUYSQOB-UHFFFAOYSA-N
XLogP5.29
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 55.29
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'}

Analyze 3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine?
The IUPAC name of 3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine (CID 164718552) is 3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine.
What is the SMILES notation for 3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine?
The canonical SMILES for 3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine is CCn1cc(Cc2cn(C)nc2-c2ncc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine?
The InChIKey is CEDOXURAUYSQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClFN7O3/c1-4-31-11-14(21(24)29-31)5-13-10-30(3)28-19(13)20-17(7-16(25)9-26-20)12(2)35-18-6-15(23)8-27-22(18)32(33)34/h6-12H,4-5H2,1-3H3.
What are the key properties of 3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine?
3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine has a molecular weight of 564.80 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoropyridine is sourced from PubChem (CID 164718552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).