1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole

C20H16Cl2F3N3O4 — CID 57258123

IUPAC1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole
SMILESO=[N+]([O-])c1ccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1OCCCCn1cccn1
InChIInChI=1S/C20H16Cl2F3N3O4/c21-15-10-13(20(23,24)25)11-16(22)19(15)32-14-4-5-17(28(29)30)18(12-14)31-9-2-1-7-27-8-3-6-26-27/h3-6,8,10-12H,1-2,7,9H2
InChIKeyOOEDVZSJQAWXSU-UHFFFAOYSA-N
MW490.27 g/mol
LogP6.77
Rot. Bonds9

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

1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole (PubChem CID 57258123) has the molecular formula C20H16Cl2F3N3O4 and a molecular weight of 490.27 g/mol. Its IUPAC name is 1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole.

Molecular Properties

Compound Name1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole
PubChem CID57258123
Molecular FormulaC20H16Cl2F3N3O4
Molecular Weight490.27 g/mol
Exact Mass489.05
IUPAC Name1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole
SMILESO=[N+]([O-])c1ccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1OCCCCn1cccn1
InChIInChI=1S/C20H16Cl2F3N3O4/c21-15-10-13(20(23,24)25)11-16(22)19(15)32-14-4-5-17(28(29)30)18(12-14)31-9-2-1-7-27-8-3-6-26-27/h3-6,8,10-12H,1-2,7,9H2
InChIKeyOOEDVZSJQAWXSU-UHFFFAOYSA-N
XLogP6.77
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.27
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole?
The IUPAC name of 1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole (CID 57258123) is 1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole.
What is the SMILES notation for 1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole?
The canonical SMILES for 1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole is O=[N+]([O-])c1ccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)cc1OCCCCn1cccn1.
What is the InChIKey of 1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole?
The InChIKey is OOEDVZSJQAWXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O4/c21-15-10-13(20(23,24)25)11-16(22)19(15)32-14-4-5-17(28(29)30)18(12-14)31-9-2-1-7-27-8-3-6-26-27/h3-6,8,10-12H,1-2,7,9H2.
What are the key properties of 1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole?
1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole has a molecular weight of 490.27 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole is sourced from PubChem (CID 57258123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).