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

C12H8ClF4N3O3 — CID 15278574

IUPAC4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8ClF4N3O3/c1-19-11(12(15,16)17)9(13)10(18-19)5-3-7(20(21)22)8(23-2)4-6(5)14/h3-4H,1-2H3
InChIKeyQITLIXSCUVDAAR-UHFFFAOYSA-N
MW353.66 g/mol
LogP3.82
Rot. Bonds3

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

4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 15278574) has the molecular formula C12H8ClF4N3O3 and a molecular weight of 353.66 g/mol. Its IUPAC name is 4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID15278574
Molecular FormulaC12H8ClF4N3O3
Molecular Weight353.66 g/mol
Exact Mass353.02
IUPAC Name4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8ClF4N3O3/c1-19-11(12(15,16)17)9(13)10(18-19)5-3-7(20(21)22)8(23-2)4-6(5)14/h3-4H,1-2H3
InChIKeyQITLIXSCUVDAAR-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-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-fluoro-2-nitrophenoxy)acetic acid, butyl ester
CID 15278575
4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278577
4-Chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 18539805
2-[4-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid
CID 19436754
4-chloro-3-(4-amino-2-fluoro-5-methoxyphenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 19436762
4-chloro-3-(4-fluoro-3-nitrophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 21226455
5-(2-methoxy-5-nitro-phenyl)-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 23139423
4-chloro-5-(2-methoxy-5-nitro-phenyl)-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 23139479
(2R)-3-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]-2-methylpropanoic acid
CID 23514951
3-(4-Chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 45103848
4-Chloro-5-(difluoromethoxy)-3-(2-fluoro-4-methoxyphenyl)-1-methylpyrazole
CID 53652698

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (CID 15278574) is 4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is COc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is QITLIXSCUVDAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3O3/c1-19-11(12(15,16)17)9(13)10(18-19)5-3-7(20(21)22)8(23-2)4-6(5)14/h3-4H,1-2H3.
What are the key properties of 4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
4-chloro-3-(2-fluoro-4-methoxy-5-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 4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15278574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).