3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole

C11H9F2N3O3 — CID 90410785

IUPAC3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole
SMILESCn1ccc(COc2ccc([N+](=O)[O-])c(F)c2F)n1
InChIInChI=1S/C11H9F2N3O3/c1-15-5-4-7(14-15)6-19-9-3-2-8(16(17)18)10(12)11(9)13/h2-5H,6H2,1H3
InChIKeyCCJWOGOHEUOXEL-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.19
Rot. Bonds4

About 3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole

3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole (PubChem CID 90410785) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is 3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole
PubChem CID90410785
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole
SMILESCn1ccc(COc2ccc([N+](=O)[O-])c(F)c2F)n1
InChIInChI=1S/C11H9F2N3O3/c1-15-5-4-7(14-15)6-19-9-3-2-8(16(17)18)10(12)11(9)13/h2-5H,6H2,1H3
InChIKeyCCJWOGOHEUOXEL-UHFFFAOYSA-N
XLogP2.19
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-((1-methyl-1H-pyrazol-4-yl)oxy)aniline
CID 69194299
Sdccgsbi-0662923.P001
CID 134787278
5-[[3-(3,4-Difluorophenoxy)azetidin-1-yl]methyl]-1-methylpyrazole
CID 134793644
3-fluoro-4-((1-methyl-1H-pyrazol-4-yl)methoxy)aniline
CID 19627211
2-[(1-ethyl-1H-pyrazol-5-yl)methoxy]aniline
CID 50896804
4-[(1,5-dimethyl-1H-pyrazol-4-yl)methoxy]aniline
CID 19626857
4-((1-Ethyl-3-methyl-1H-pyrazol-4-yl)methoxy)aniline
CID 19626859
4-((1,5-Dimethyl-1H-pyrazol-4-yl)methoxy)-3-fluoroaniline
CID 19627213
2-[(1-methyl-1H-pyrazol-5-yl)methoxy]aniline
CID 50896796
3-fluoro-4-[(1-methyl-1H-pyrazol-5-yl)methoxy]aniline
CID 50896803
3-Nitro-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 101882084
1-[4-(4-Fluorophenoxy)phenyl]-3-methylpyrazole
CID 9835122

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole?
The IUPAC name of 3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole (CID 90410785) is 3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole?
The canonical SMILES for 3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole is Cn1ccc(COc2ccc([N+](=O)[O-])c(F)c2F)n1.
What is the InChIKey of 3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole?
The InChIKey is CCJWOGOHEUOXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c1-15-5-4-7(14-15)6-19-9-3-2-8(16(17)18)10(12)11(9)13/h2-5H,6H2,1H3.
What are the key properties of 3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole?
3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole has a molecular weight of 269.21 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole is sourced from PubChem (CID 90410785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).