5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole

C17H10F5N3O3 — CID 67135491

IUPAC5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole
SMILESCc1nn(C)c(Oc2c(F)cc([N+](=O)[O-])cc2F)c1-c1c(F)cc(F)cc1F
InChIInChI=1S/C17H10F5N3O3/c1-7-14(15-10(19)3-8(18)4-11(15)20)17(24(2)23-7)28-16-12(21)5-9(25(26)27)6-13(16)22/h3-6H,1-2H3
InChIKeyXJNIRFNNDIZARX-UHFFFAOYSA-N
MW399.28 g/mol
LogP4.79
Rot. Bonds4

About 5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole

5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole (PubChem CID 67135491) has the molecular formula C17H10F5N3O3 and a molecular weight of 399.28 g/mol. Its IUPAC name is 5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole.

Molecular Properties

Compound Name5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole
PubChem CID67135491
Molecular FormulaC17H10F5N3O3
Molecular Weight399.28 g/mol
Exact Mass399.06
IUPAC Name5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole
SMILESCc1nn(C)c(Oc2c(F)cc([N+](=O)[O-])cc2F)c1-c1c(F)cc(F)cc1F
InChIInChI=1S/C17H10F5N3O3/c1-7-14(15-10(19)3-8(18)4-11(15)20)17(24(2)23-7)28-16-12(21)5-9(25(26)27)6-13(16)22/h3-6H,1-2H3
InChIKeyXJNIRFNNDIZARX-UHFFFAOYSA-N
XLogP4.79
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.79
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'}

Analyze 5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole?
The IUPAC name of 5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole (CID 67135491) is 5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole.
What is the SMILES notation for 5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole?
The canonical SMILES for 5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole is Cc1nn(C)c(Oc2c(F)cc([N+](=O)[O-])cc2F)c1-c1c(F)cc(F)cc1F.
What is the InChIKey of 5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole?
The InChIKey is XJNIRFNNDIZARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F5N3O3/c1-7-14(15-10(19)3-8(18)4-11(15)20)17(24(2)23-7)28-16-12(21)5-9(25(26)27)6-13(16)22/h3-6H,1-2H3.
What are the key properties of 5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole?
5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole has a molecular weight of 399.28 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluoro-4-nitrophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)pyrazole is sourced from PubChem (CID 67135491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).