5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole

C11H8F3N3O3 — CID 10827121

IUPAC5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESCOc1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8F3N3O3/c1-20-10-6-9(11(12,13)14)15-16(10)7-2-4-8(5-3-7)17(18)19/h2-6H,1H3
InChIKeyCKVJDHYQPAPEHA-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.81
Rot. Bonds3

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

5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 10827121) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID10827121
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESCOc1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8F3N3O3/c1-20-10-6-9(11(12,13)14)15-16(10)7-2-4-8(5-3-7)17(18)19/h2-6H,1H3
InChIKeyCKVJDHYQPAPEHA-UHFFFAOYSA-N
XLogP2.81
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.81
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

5-Ethoxy-3-methyl-1-phenylpyrazole
CID 555100
(5-Methyl-2-phenylpyrazol-3-yl) 3-nitrooxypropyl carbonate
CID 56951057
(5-Methyl-2-phenylpyrazol-3-yl) 6-nitrooxyhexyl carbonate
CID 71451649
5-Methoxy-3-methyl-1-phenyl-1H-pyrazole
CID 13434128
5-Methoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 22731897
3-Methoxy-5-methyl-1-phenyl-1H-pyrazole
CID 21766268
5-(Fluoromethoxy)-3-methyl-1-phenylpyrazole
CID 177853252
4-Diazonio-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-olate
CID 121215667
4-[5-(Difluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 10493920
4-(5-Methoxy-3-(trifluoromethyl)-1H-pyrazol-1-yl)aniline
CID 10682561
5-(Difluoromethoxy)-1-(4-nitrophenyl)-3-(trifluoromethyl)-1h-pyrazole
CID 10758230
1-(4-Methoxyphenyl)-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 18177296

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole (CID 10827121) is 5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is COc1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is CKVJDHYQPAPEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c1-20-10-6-9(11(12,13)14)15-16(10)7-2-4-8(5-3-7)17(18)19/h2-6H,1H3.
What are the key properties of 5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole?
5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 287.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 10827121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).