3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole

C11H6F5N3O2 — CID 15278568

IUPAC3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2cc(F)c([N+](=O)[O-])cc2F)cc1C(F)(F)F
InChIInChI=1S/C11H6F5N3O2/c1-18-10(11(14,15)16)4-8(17-18)5-2-7(13)9(19(20)21)3-6(5)12/h2-4H,1H3
InChIKeyDLXLNRQPVPDPBL-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.29
Rot. Bonds2

About 3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole

3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 15278568) has the molecular formula C11H6F5N3O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID15278568
Molecular FormulaC11H6F5N3O2
Molecular Weight307.18 g/mol
Exact Mass307.04
IUPAC Name3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(-c2cc(F)c([N+](=O)[O-])cc2F)cc1C(F)(F)F
InChIInChI=1S/C11H6F5N3O2/c1-18-10(11(14,15)16)4-8(17-18)5-2-7(13)9(19(20)21)3-6(5)12/h2-4H,1H3
InChIKeyDLXLNRQPVPDPBL-UHFFFAOYSA-N
XLogP3.29
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole (CID 15278568) is 3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is Cn1nc(-c2cc(F)c([N+](=O)[O-])cc2F)cc1C(F)(F)F.
What is the InChIKey of 3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is DLXLNRQPVPDPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5N3O2/c1-18-10(11(14,15)16)4-8(17-18)5-2-7(13)9(19(20)21)3-6(5)12/h2-4H,1H3.
What are the key properties of 3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 307.18 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15278568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).