4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole

C11H9F2N3O3 — CID 163387641

IUPAC4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole
SMILESCn1cc(-c2cccc([N+](=O)[O-])c2OC(F)F)cn1
InChIInChI=1S/C11H9F2N3O3/c1-15-6-7(5-14-15)8-3-2-4-9(16(17)18)10(8)19-11(12)13/h2-6,11H,1H3
InChIKeyRWKZMTKCFRMPLH-UHFFFAOYSA-N
MW269.21 g/mol
LogP2.60
Rot. Bonds4

About 4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole

4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole (PubChem CID 163387641) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole
PubChem CID163387641
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole
SMILESCn1cc(-c2cccc([N+](=O)[O-])c2OC(F)F)cn1
InChIInChI=1S/C11H9F2N3O3/c1-15-6-7(5-14-15)8-3-2-4-9(16(17)18)10(8)19-11(12)13/h2-6,11H,1H3
InChIKeyRWKZMTKCFRMPLH-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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

5-(2-methoxy-5-nitro-phenyl)-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 23139423
4-Fluoro-5-(2-methoxy-5-nitro-phenyl)-1-methyl-1H-pyrazole
CID 23139430
1-(3-Benzyloxy-4-nitrobenzyl)-3-trifluoromethyl-1H-pyrazole
CID 68842349
4-Tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole
CID 71110601
1-Methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 71285756
1-Methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole
CID 71285774
1-Ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 71285913
1-Methyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 71285942
4-[5-Nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole
CID 71286142
2-(Difluoromethoxy)-4-(1-methyl-1H-pyrazol-4-yl)aniline
CID 89748354
4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethoxy)aniline
CID 89996039
4-(3-(difluoromethoxy)-4-nitrophenyl)-1-methyl-1H-pyrazole
CID 89996095

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole?
The IUPAC name of 4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole (CID 163387641) is 4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole is Cn1cc(-c2cccc([N+](=O)[O-])c2OC(F)F)cn1.
What is the InChIKey of 4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole?
The InChIKey is RWKZMTKCFRMPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c1-15-6-7(5-14-15)8-3-2-4-9(16(17)18)10(8)19-11(12)13/h2-6,11H,1H3.
What are the key properties of 4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole?
4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole has a molecular weight of 269.21 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)-3-nitrophenyl]-1-methylpyrazole is sourced from PubChem (CID 163387641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).