1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole

C17H10Cl2F3N3O3 — CID 13239688

IUPAC1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole
SMILESO=[N+]([O-])c1ccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1Cn1cccn1
InChIInChI=1S/C17H10Cl2F3N3O3/c18-13-7-11(17(20,21)22)8-14(19)16(13)28-12-2-3-15(25(26)27)10(6-12)9-24-5-1-4-23-24/h1-8H,9H2
InChIKeyMIXFYGNNBDHTPB-UHFFFAOYSA-N
MW432.19 g/mol
LogP5.96
Rot. Bonds5

About 1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole

1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole (PubChem CID 13239688) has the molecular formula C17H10Cl2F3N3O3 and a molecular weight of 432.19 g/mol. Its IUPAC name is 1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole
PubChem CID13239688
Molecular FormulaC17H10Cl2F3N3O3
Molecular Weight432.19 g/mol
Exact Mass431.01
IUPAC Name1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole
SMILESO=[N+]([O-])c1ccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1Cn1cccn1
InChIInChI=1S/C17H10Cl2F3N3O3/c18-13-7-11(17(20,21)22)8-14(19)16(13)28-12-2-3-15(25(26)27)10(6-12)9-24-5-1-4-23-24/h1-8H,9H2
InChIKeyMIXFYGNNBDHTPB-UHFFFAOYSA-N
XLogP5.96
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.19
LogP ≤ 55.96
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 1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole?
The IUPAC name of 1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole (CID 13239688) is 1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole.
What is the SMILES notation for 1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole?
The canonical SMILES for 1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole is O=[N+]([O-])c1ccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1Cn1cccn1.
What is the InChIKey of 1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole?
The InChIKey is MIXFYGNNBDHTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3N3O3/c18-13-7-11(17(20,21)22)8-14(19)16(13)28-12-2-3-15(25(26)27)10(6-12)9-24-5-1-4-23-24/h1-8H,9H2.
What are the key properties of 1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole?
1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole has a molecular weight of 432.19 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl]pyrazole is sourced from PubChem (CID 13239688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).