4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole

C12H9ClF3N3O3 — CID 23139479

IUPAC4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H9ClF3N3O3/c1-18-10(9(13)11(17-18)12(14,15)16)7-5-6(19(20)21)3-4-8(7)22-2/h3-5H,1-2H3
InChIKeyYBVCCBMJNWGTBM-UHFFFAOYSA-N
MW335.67 g/mol
LogP3.68
Rot. Bonds3

About 4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole

4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 23139479) has the molecular formula C12H9ClF3N3O3 and a molecular weight of 335.67 g/mol. Its IUPAC name is 4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID23139479
Molecular FormulaC12H9ClF3N3O3
Molecular Weight335.67 g/mol
Exact Mass335.03
IUPAC Name4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc([N+](=O)[O-])cc1-c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C12H9ClF3N3O3/c1-18-10(9(13)11(17-18)12(14,15)16)7-5-6(19(20)21)3-4-8(7)22-2/h3-5H,1-2H3
InChIKeyYBVCCBMJNWGTBM-UHFFFAOYSA-N
XLogP3.68
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 53.68
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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Related Compounds

1-[3-(4-Chloro-2-methyl-5-trifluoromethyl-2H-pyrazol-3-yl)4-methoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 11495947
4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
1H-Pyrazole, 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)-
CID 15017297
4-chloro-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278572
4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278574
1-Methyl-5-difluoromethoxy-4-chloro-3-(2-fluoro-4-chloro-5-nitrophenyl)pyrazole
CID 15672337
4-Chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 18364631
4-Bromo-3-(2-chloro-3-nitrophenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 18401355
4-Chloro-3-(4-chloro-3-nitrophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 21226452
4-chloro-3-(4-fluoro-3-nitrophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 21226455
4-Chloro-3-(4-cyano-3-nitrophenyl)-5-difluoromethoxy-1-methyl-1H-pyrazole
CID 21226456
5-(2-methoxy-5-nitro-phenyl)-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 23139423

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 23139479) is 4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole is COc1ccc([N+](=O)[O-])cc1-c1c(Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is YBVCCBMJNWGTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O3/c1-18-10(9(13)11(17-18)12(14,15)16)7-5-6(19(20)21)3-4-8(7)22-2/h3-5H,1-2H3.
What are the key properties of 4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole?
4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 335.67 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-methoxy-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 23139479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).