4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole

C17H10Cl2F3N3O4 — CID 18364644

IUPAC4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(Oc3ccccc3[N+](=O)[O-])c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C17H10Cl2F3N3O4/c1-24-16(29-17(21)22)14(19)15(23-24)8-6-13(9(18)7-10(8)20)28-12-5-3-2-4-11(12)25(26)27/h2-7,17H,1H3
InChIKeyXLLLJWBQLMACRI-UHFFFAOYSA-N
MW448.18 g/mol
LogP5.83
Rot. Bonds6

About 4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole

4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 18364644) has the molecular formula C17H10Cl2F3N3O4 and a molecular weight of 448.18 g/mol. Its IUPAC name is 4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID18364644
Molecular FormulaC17H10Cl2F3N3O4
Molecular Weight448.18 g/mol
Exact Mass447.00
IUPAC Name4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCn1nc(-c2cc(Oc3ccccc3[N+](=O)[O-])c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C17H10Cl2F3N3O4/c1-24-16(29-17(21)22)14(19)15(23-24)8-6-13(9(18)7-10(8)20)28-12-5-3-2-4-11(12)25(26)27/h2-7,17H,1H3
InChIKeyXLLLJWBQLMACRI-UHFFFAOYSA-N
XLogP5.83
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.18
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole (CID 18364644) is 4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole is Cn1nc(-c2cc(Oc3ccccc3[N+](=O)[O-])c(Cl)cc2F)c(Cl)c1OC(F)F.
What is the InChIKey of 4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is XLLLJWBQLMACRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3O4/c1-24-16(29-17(21)22)14(19)15(23-24)8-6-13(9(18)7-10(8)20)28-12-5-3-2-4-11(12)25(26)27/h2-7,17H,1H3.
What are the key properties of 4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 448.18 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 18364644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).