4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole

C17H9Cl2F4N3O3 — CID 18539806

IUPAC4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2cc(Oc3ccc([N+](=O)[O-])cc3)c(Cl)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C17H9Cl2F4N3O3/c1-25-16(17(21,22)23)14(19)15(24-25)10-6-13(11(18)7-12(10)20)29-9-4-2-8(3-5-9)26(27)28/h2-7H,1H3
InChIKeyVGEHSCKNIVQXPQ-UHFFFAOYSA-N
MW450.18 g/mol
LogP6.25
Rot. Bonds4

About 4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole

4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 18539806) has the molecular formula C17H9Cl2F4N3O3 and a molecular weight of 450.18 g/mol. Its IUPAC name is 4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID18539806
Molecular FormulaC17H9Cl2F4N3O3
Molecular Weight450.18 g/mol
Exact Mass449.00
IUPAC Name4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2cc(Oc3ccc([N+](=O)[O-])cc3)c(Cl)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C17H9Cl2F4N3O3/c1-25-16(17(21,22)23)14(19)15(24-25)10-6-13(11(18)7-12(10)20)29-9-4-2-8(3-5-9)26(27)28/h2-7H,1H3
InChIKeyVGEHSCKNIVQXPQ-UHFFFAOYSA-N
XLogP6.25
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.18
LogP ≤ 56.25
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-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
4-Chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 11407189
3-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11439056
1-[[5-[2,6-Dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole
CID 13239688
4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol
CID 15017298
3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278580
4-chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-1-(1-methylethyl)-5-(trifluoromethyl)-1H-pyrazole
CID 15278581
4-Chloro-3-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 15376691
4-Chloro-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 15390078
1-Methyl-3-(2-fluoro-4-chloro-5-methoxyphenyl)-5-trifluoromethyl-1H-pyrazole
CID 15525676
4-Chloro-3-(2,4-dichloro-5-prop-2-enoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672040

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole (CID 18539806) is 4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole is Cn1nc(-c2cc(Oc3ccc([N+](=O)[O-])cc3)c(Cl)cc2F)c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is VGEHSCKNIVQXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F4N3O3/c1-25-16(17(21,22)23)14(19)15(24-25)10-6-13(11(18)7-12(10)20)29-9-4-2-8(3-5-9)26(27)28/h2-7H,1H3.
What are the key properties of 4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole?
4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 450.18 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 18539806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).