[2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone

C25H22BrFN6O4 — CID 164718947

IUPAC[2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-n1nccc1C(=O)c1cc(CC2CC2)n(C)n1
InChIInChI=1S/C25H22BrFN6O4/c1-14(37-23-10-16(26)13-28-25(23)33(35)36)19-11-17(27)5-6-21(19)32-22(7-8-29-32)24(34)20-12-18(31(2)30-20)9-15-3-4-15/h5-8,10-15H,3-4,9H2,1-2H3/t14-/m1/s1
InChIKeyMAIZNNLYHAPXBM-CQSZACIVSA-N
MW569.39 g/mol
LogP5.13
Rot. Bonds9

About [2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone

[2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone (PubChem CID 164718947) has the molecular formula C25H22BrFN6O4 and a molecular weight of 569.39 g/mol. Its IUPAC name is [2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone
PubChem CID164718947
Molecular FormulaC25H22BrFN6O4
Molecular Weight569.39 g/mol
Exact Mass568.09
IUPAC Name[2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-n1nccc1C(=O)c1cc(CC2CC2)n(C)n1
InChIInChI=1S/C25H22BrFN6O4/c1-14(37-23-10-16(26)13-28-25(23)33(35)36)19-11-17(27)5-6-21(19)32-22(7-8-29-32)24(34)20-12-18(31(2)30-20)9-15-3-4-15/h5-8,10-15H,3-4,9H2,1-2H3/t14-/m1/s1
InChIKeyMAIZNNLYHAPXBM-CQSZACIVSA-N
XLogP5.13
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.39
LogP ≤ 55.13
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 [2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone with MolForge

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Related Compounds

US20250326769, Example 18
CID 171529174
(Method M)
CID 176024951
US20250326769, Example 34
CID 176024961
US20250326769, Example 42
CID 177763634
US20250326769, Example 44
CID 177763663
US20250326769, Example 19
CID 177763819
5-Bromo-3-[1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718522
5-Bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
CID 164718539
5-bromo-3-[(1R)-1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(difluoromethyl)pyrazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718541
5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718549
5-Bromo-3-[[2-[5-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methoxy]-2-nitropyridine
CID 164718554
5-bromo-3-[(1R)-1-[2-[3-(difluoromethyl)-5-[(1-ethyl-3-methoxypyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
CID 164718556

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone?
The IUPAC name of [2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone (CID 164718947) is [2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone?
The canonical SMILES for [2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone is C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-n1nccc1C(=O)c1cc(CC2CC2)n(C)n1.
What is the InChIKey of [2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone?
The InChIKey is MAIZNNLYHAPXBM-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22BrFN6O4/c1-14(37-23-10-16(26)13-28-25(23)33(35)36)19-11-17(27)5-6-21(19)32-22(7-8-29-32)24(34)20-12-18(31(2)30-20)9-15-3-4-15/h5-8,10-15H,3-4,9H2,1-2H3/t14-/m1/s1.
What are the key properties of [2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone?
[2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone has a molecular weight of 569.39 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazol-3-yl]-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 164718947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).