1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole

C17H12F3N3O3 — CID 71285774

IUPAC1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole
SMILESCn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C17H12F3N3O3/c1-22-10-12(9-21-22)14-3-2-4-15(26-17(18,19)20)16(14)11-5-7-13(8-6-11)23(24)25/h2-10H,1H3
InChIKeyFDFFTFJHPGIYHT-UHFFFAOYSA-N
MW363.30 g/mol
LogP4.56
Rot. Bonds4

About 1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole

1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole (PubChem CID 71285774) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole
PubChem CID71285774
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole
SMILESCn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C17H12F3N3O3/c1-22-10-12(9-21-22)14-3-2-4-15(26-17(18,19)20)16(14)11-5-7-13(8-6-11)23(24)25/h2-10H,1H3
InChIKeyFDFFTFJHPGIYHT-UHFFFAOYSA-N
XLogP4.56
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.56
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

3-(2-Methoxyphenyl)-1-(2-nitrophenyl)pyrazole
CID 15956822
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine
CID 122177273
4-Fluoro-5-(2-methoxy-5-nitro-phenyl)-1-methyl-1H-pyrazole
CID 23139430
4-[[4-Methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58020322
5-[4-(2-Fluoro-4-nitrophenoxy)biphenyl-3-yl]-1-methyl-1H-pyrazole
CID 58042274
3-[2-[(2,6-Difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
CID 58691554
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-Ethyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 71285913
1-Methyl-4-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 71285942
4-[5-Nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]-1-propan-2-ylpyrazole
CID 71286142

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole?
The IUPAC name of 1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole (CID 71285774) is 1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole.
What is the SMILES notation for 1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole?
The canonical SMILES for 1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole is Cn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole?
The InChIKey is FDFFTFJHPGIYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-22-10-12(9-21-22)14-3-2-4-15(26-17(18,19)20)16(14)11-5-7-13(8-6-11)23(24)25/h2-10H,1H3.
What are the key properties of 1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole?
1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole has a molecular weight of 363.30 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-nitrophenyl)-3-(trifluoromethoxy)phenyl]pyrazole is sourced from PubChem (CID 71285774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).