5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole

C12H10ClF2N3O4 — CID 22159815

IUPAC5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole
SMILESCOc1cc(Oc2cc(C(F)(F)Cl)n(C)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClF2N3O4/c1-17-10(12(13,14)15)6-11(16-17)22-7-3-4-8(18(19)20)9(5-7)21-2/h3-6H,1-2H3
InChIKeyGIOPCPCRWJDJEW-UHFFFAOYSA-N
MW333.68 g/mol
LogP3.42
Rot. Bonds5

About 5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole

5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole (PubChem CID 22159815) has the molecular formula C12H10ClF2N3O4 and a molecular weight of 333.68 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole
PubChem CID22159815
Molecular FormulaC12H10ClF2N3O4
Molecular Weight333.68 g/mol
Exact Mass333.03
IUPAC Name5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole
SMILESCOc1cc(Oc2cc(C(F)(F)Cl)n(C)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClF2N3O4/c1-17-10(12(13,14)15)6-11(16-17)22-7-3-4-8(18(19)20)9(5-7)21-2/h3-6H,1-2H3
InChIKeyGIOPCPCRWJDJEW-UHFFFAOYSA-N
XLogP3.42
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.68
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol
CID 15017281
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
4-Methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyaniline
CID 19067685
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

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole?
The IUPAC name of 5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole (CID 22159815) is 5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole?
The canonical SMILES for 5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole is COc1cc(Oc2cc(C(F)(F)Cl)n(C)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole?
The InChIKey is GIOPCPCRWJDJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2N3O4/c1-17-10(12(13,14)15)6-11(16-17)22-7-3-4-8(18(19)20)9(5-7)21-2/h3-6H,1-2H3.
What are the key properties of 5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole?
5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole has a molecular weight of 333.68 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole is sourced from PubChem (CID 22159815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).