5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol

C11H7ClF3N3O4 — CID 15017281

IUPAC5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O4/c1-17-9(11(13,14)15)8(12)10(16-17)22-5-2-3-6(18(20)21)7(19)4-5/h2-4,19H,1H3
InChIKeyHIRLFGGFRLUXFI-UHFFFAOYSA-N
MW337.64 g/mol
LogP3.50
Rot. Bonds3

About 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol

5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol (PubChem CID 15017281) has the molecular formula C11H7ClF3N3O4 and a molecular weight of 337.64 g/mol. Its IUPAC name is 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol.

Molecular Properties

Compound Name5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol
PubChem CID15017281
Molecular FormulaC11H7ClF3N3O4
Molecular Weight337.64 g/mol
Exact Mass337.01
IUPAC Name5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C11H7ClF3N3O4/c1-17-9(11(13,14)15)8(12)10(16-17)22-5-2-3-6(18(20)21)7(19)4-5/h2-4,19H,1H3
InChIKeyHIRLFGGFRLUXFI-UHFFFAOYSA-N
XLogP3.50
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.64
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

5-Trifluoromethyl-4-chloro-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15017285
Ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 15017286
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide
CID 15017287
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 15017289
1H-Pyrazole, 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)-
CID 15017297
3-(3-Methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole
CID 15735342
5-Difluoromethyl-4-methyl-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15735343
Butyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 17845016
5-(5-Methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
CID 19067688
Ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 19786316
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-5-methyl-1-(trifluoromethyl)pyrazole
CID 19786317
Butyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 19786320

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol?
The IUPAC name of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol (CID 15017281) is 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol.
What is the SMILES notation for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol?
The canonical SMILES for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol is Cn1nc(Oc2ccc([N+](=O)[O-])c(O)c2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol?
The InChIKey is HIRLFGGFRLUXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O4/c1-17-9(11(13,14)15)8(12)10(16-17)22-5-2-3-6(18(20)21)7(19)4-5/h2-4,19H,1H3.
What are the key properties of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol?
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol has a molecular weight of 337.64 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol is sourced from PubChem (CID 15017281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).