3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C23H22ClFN6O3 — CID 169290102

IUPAC3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESCCn1cc(Cc2cn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cccnc2[N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C23H22ClFN6O3/c1-4-30-13-16(22(24)28-30)10-15-12-29(3)27-21(15)18-8-7-17(25)11-19(18)14(2)34-20-6-5-9-26-23(20)31(32)33/h5-9,11-14H,4,10H2,1-3H3/t14-/m1/s1
InChIKeyITKWRBAFMAGFJD-CQSZACIVSA-N
MW484.92 g/mol
LogP5.13
Rot. Bonds8

About 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 169290102) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

Compound Name3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
PubChem CID169290102
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
IUPAC Name3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESCCn1cc(Cc2cn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cccnc2[N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C23H22ClFN6O3/c1-4-30-13-16(22(24)28-30)10-15-12-29(3)27-21(15)18-8-7-17(25)11-19(18)14(2)34-20-6-5-9-26-23(20)31(32)33/h5-9,11-14H,4,10H2,1-3H3/t14-/m1/s1
InChIKeyITKWRBAFMAGFJD-CQSZACIVSA-N
XLogP5.13
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.92
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The IUPAC name of 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 169290102) is 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.
What is the SMILES notation for 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The canonical SMILES for 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is CCn1cc(Cc2cn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cccnc2[N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The InChIKey is ITKWRBAFMAGFJD-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-4-30-13-16(22(24)28-30)10-15-12-29(3)27-21(15)18-8-7-17(25)11-19(18)14(2)34-20-6-5-9-26-23(20)31(32)33/h5-9,11-14H,4,10H2,1-3H3/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 484.92 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-[4-[(3-chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 169290102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).