4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole

C19H15ClF3N3O4 — CID 173392386

IUPAC4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole
SMILESCC(Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H15ClF3N3O4/c1-11(12-6-4-3-5-7-12)29-15-10-13(8-9-14(15)26(27)28)30-18-16(20)17(19(21,22)23)25(2)24-18/h3-11H,1-2H3
InChIKeyDGGYMOLPZXGGFG-UHFFFAOYSA-N
MW441.79 g/mol
LogP5.93
Rot. Bonds6

About 4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole

4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole (PubChem CID 173392386) has the molecular formula C19H15ClF3N3O4 and a molecular weight of 441.79 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole
PubChem CID173392386
Molecular FormulaC19H15ClF3N3O4
Molecular Weight441.79 g/mol
Exact Mass441.07
IUPAC Name4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole
SMILESCC(Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H15ClF3N3O4/c1-11(12-6-4-3-5-7-12)29-15-10-13(8-9-14(15)26(27)28)30-18-16(20)17(19(21,22)23)25(2)24-18/h3-11H,1-2H3
InChIKeyDGGYMOLPZXGGFG-UHFFFAOYSA-N
XLogP5.93
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 55.93
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'}

Analyze 4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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-(4-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 18364631
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole (CID 173392386) is 4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole is CC(Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole?
The InChIKey is DGGYMOLPZXGGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O4/c1-11(12-6-4-3-5-7-12)29-15-10-13(8-9-14(15)26(27)28)30-18-16(20)17(19(21,22)23)25(2)24-18/h3-11H,1-2H3.
What are the key properties of 4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole?
4-chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole has a molecular weight of 441.79 g/mol, XLogP of 5.93, 6 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-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 173392386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).