1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole

C12H10F3N3O3 — CID 175427876

IUPAC1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole
SMILESCn1ccc(-c2cccc([N+](=O)[O-])c2OC(F)C(F)F)n1
InChIInChI=1S/C12H10F3N3O3/c1-17-6-5-8(16-17)7-3-2-4-9(18(19)20)10(7)21-12(15)11(13)14/h2-6,11-12H,1H3
InChIKeyDBRXMZKTYMHUTF-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.93
Rot. Bonds5

About 1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole

1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole (PubChem CID 175427876) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole
PubChem CID175427876
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole
SMILESCn1ccc(-c2cccc([N+](=O)[O-])c2OC(F)C(F)F)n1
InChIInChI=1S/C12H10F3N3O3/c1-17-6-5-8(16-17)7-3-2-4-9(18(19)20)10(7)21-12(15)11(13)14/h2-6,11-12H,1H3
InChIKeyDBRXMZKTYMHUTF-UHFFFAOYSA-N
XLogP2.93
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.93
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-Methyl1-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy-2-nitrobenzene
CID 21464836
5-(2-methoxy-5-nitro-phenyl)-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 23139423
4-Fluoro-5-(2-methoxy-5-nitro-phenyl)-1-methyl-1H-pyrazole
CID 23139430
3-[2-[(2,6-Difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
CID 58691554
3-(2-Ethoxy-4-fluorophenyl)-1-methylpyrazole
CID 58898669
1-(3-Benzyloxy-4-nitrobenzyl)-3-trifluoromethyl-1H-pyrazole
CID 68842349
4-Tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole
CID 71110601
1-Methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 71285756
1-Methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
CID 86684857
4-(3-(difluoromethoxy)-4-nitrophenyl)-1-methyl-1H-pyrazole
CID 89996095
3-[(3,5-Difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole
CID 90410315
3-[(2,3-Difluoro-4-nitrophenoxy)methyl]-1-methylpyrazole
CID 90410785

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole?
The IUPAC name of 1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole (CID 175427876) is 1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole.
What is the SMILES notation for 1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole?
The canonical SMILES for 1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole is Cn1ccc(-c2cccc([N+](=O)[O-])c2OC(F)C(F)F)n1.
What is the InChIKey of 1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole?
The InChIKey is DBRXMZKTYMHUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-17-6-5-8(16-17)7-3-2-4-9(18(19)20)10(7)21-12(15)11(13)14/h2-6,11-12H,1H3.
What are the key properties of 1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole?
1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole has a molecular weight of 301.22 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]pyrazole is sourced from PubChem (CID 175427876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).