4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole

C18H13ClF3N3O4 — CID 70375276

IUPAC4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole
SMILESCc1ccccc1Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClF3N3O4/c1-10-5-3-4-6-13(10)29-14-9-11(7-8-12(14)25(26)27)28-17-15(19)16(18(20,21)22)24(2)23-17/h3-9H,1-2H3
InChIKeyBWPKSFVMNXWDKL-UHFFFAOYSA-N
MW427.77 g/mol
LogP5.89
Rot. Bonds5

About 4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole

4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole (PubChem CID 70375276) has the molecular formula C18H13ClF3N3O4 and a molecular weight of 427.77 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole
PubChem CID70375276
Molecular FormulaC18H13ClF3N3O4
Molecular Weight427.77 g/mol
Exact Mass427.05
IUPAC Name4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole
SMILESCc1ccccc1Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClF3N3O4/c1-10-5-3-4-6-13(10)29-14-9-11(7-8-12(14)25(26)27)28-17-15(19)16(18(20,21)22)24(2)23-17/h3-9H,1-2H3
InChIKeyBWPKSFVMNXWDKL-UHFFFAOYSA-N
XLogP5.89
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.77
LogP ≤ 55.89
H-Bond Donors ≤ 50
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

4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
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
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 15017289
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-Chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 18364644
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole (CID 70375276) is 4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole is Cc1ccccc1Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole?
The InChIKey is BWPKSFVMNXWDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O4/c1-10-5-3-4-6-13(10)29-14-9-11(7-8-12(14)25(26)27)28-17-15(19)16(18(20,21)22)24(2)23-17/h3-9H,1-2H3.
What are the key properties of 4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole?
4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole has a molecular weight of 427.77 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 70375276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).