4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole

C11H7ClF3N3O3 — CID 15017297

IUPAC4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
SMILESCn1nc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O3/c1-17-9(11(13,14)15)8(12)10(16-17)21-7-4-2-6(3-5-7)18(19)20/h2-5H,1H3
InChIKeyKPWIIYQBNRQSDB-UHFFFAOYSA-N
MW321.64 g/mol
LogP3.79
Rot. Bonds3

About 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole

4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole (PubChem CID 15017297) has the molecular formula C11H7ClF3N3O3 and a molecular weight of 321.64 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
PubChem CID15017297
Molecular FormulaC11H7ClF3N3O3
Molecular Weight321.64 g/mol
Exact Mass321.01
IUPAC Name4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
SMILESCn1nc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O3/c1-17-9(11(13,14)15)8(12)10(16-17)21-7-4-2-6(3-5-7)18(19)20/h2-5H,1H3
InChIKeyKPWIIYQBNRQSDB-UHFFFAOYSA-N
XLogP3.79
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.64
LogP ≤ 53.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole (CID 15017297) is 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole is Cn1nc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole?
The InChIKey is KPWIIYQBNRQSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O3/c1-17-9(11(13,14)15)8(12)10(16-17)21-7-4-2-6(3-5-7)18(19)20/h2-5H,1H3.
What are the key properties of 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole?
4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole has a molecular weight of 321.64 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15017297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).