3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole

C12H8ClF4N3O3 — CID 45103848

IUPAC3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1c(Cl)cc(F)c(-c2cc(C(F)(F)F)n(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H8ClF4N3O3/c1-19-8(12(15,16)17)4-7(18-19)9-6(14)3-5(13)11(23-2)10(9)20(21)22/h3-4H,1-2H3
InChIKeyXSPVAMGVLLHMKC-UHFFFAOYSA-N
MW353.66 g/mol
LogP3.82
Rot. Bonds3

About 3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole

3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 45103848) has the molecular formula C12H8ClF4N3O3 and a molecular weight of 353.66 g/mol. Its IUPAC name is 3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID45103848
Molecular FormulaC12H8ClF4N3O3
Molecular Weight353.66 g/mol
Exact Mass353.02
IUPAC Name3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1c(Cl)cc(F)c(-c2cc(C(F)(F)F)n(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H8ClF4N3O3/c1-19-8(12(15,16)17)4-7(18-19)9-6(14)3-5(13)11(23-2)10(9)20(21)22/h3-4H,1-2H3
InChIKeyXSPVAMGVLLHMKC-UHFFFAOYSA-N
XLogP3.82
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.66
LogP ≤ 53.82
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-chloro-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278572
4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278574
3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278580
1-Methyl-3-(2-fluoro-4-chloro-5-methoxyphenyl)-5-trifluoromethyl-1H-pyrazole
CID 15525676
4-Chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 18364631
4-Chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 18364644
4-chloro-3-(2-amino-4-chloro-6-fluoro-3-hydroxyphenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 18519625
4-Chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 18539805
4-Chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 18539806
4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-trifluoromethyl-1H-pyrazole
CID 18615631
1-Methyl-3-(2-fluoro-4-chloro-5-methoxyphenyl)-4-chloro-5-trifluoromethyl-1H-pyrazole
CID 18615648
4-chloro-3-(2-amino-4-chloro-6-fluoro-3-methoxyphenyl)-1-methyl-5-trifluoromethyl-1H-pyrazole
CID 18615659

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (CID 45103848) is 3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is COc1c(Cl)cc(F)c(-c2cc(C(F)(F)F)n(C)n2)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is XSPVAMGVLLHMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3O3/c1-19-8(12(15,16)17)4-7(18-19)9-6(14)3-5(13)11(23-2)10(9)20(21)22/h3-4H,1-2H3.
What are the key properties of 3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 353.66 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 45103848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).