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

C12H7Cl2F4N3O3 — CID 18615631

IUPAC4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H7Cl2F4N3O3/c1-20-11(12(16,17)18)7(14)8(19-20)6-5(15)3-4(13)10(24-2)9(6)21(22)23/h3H,1-2H3
InChIKeyFMKYIWVWMYPZBH-UHFFFAOYSA-N
MW388.10 g/mol
LogP4.47
Rot. Bonds3

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

4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 18615631) has the molecular formula C12H7Cl2F4N3O3 and a molecular weight of 388.10 g/mol. Its IUPAC name is 4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID18615631
Molecular FormulaC12H7Cl2F4N3O3
Molecular Weight388.10 g/mol
Exact Mass386.98
IUPAC Name4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H7Cl2F4N3O3/c1-20-11(12(16,17)18)7(14)8(19-20)6-5(15)3-4(13)10(24-2)9(6)21(22)23/h3H,1-2H3
InChIKeyFMKYIWVWMYPZBH-UHFFFAOYSA-N
XLogP4.47
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (CID 18615631) is 4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is COc1c(Cl)cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is FMKYIWVWMYPZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F4N3O3/c1-20-11(12(16,17)18)7(14)8(19-20)6-5(15)3-4(13)10(24-2)9(6)21(22)23/h3H,1-2H3.
What are the key properties of 4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
4-chloro-3-(4-chloro-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 388.10 g/mol, XLogP of 4.47, 3 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-6-fluoro-3-methoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 18615631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).