1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole

C17H12F3N3O3 — CID 71285756

IUPAC1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
SMILESCn1nccc1-c1cc([N+](=O)[O-])ccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H12F3N3O3/c1-22-15(8-9-21-22)14-10-11(23(24)25)6-7-12(14)13-4-2-3-5-16(13)26-17(18,19)20/h2-10H,1H3
InChIKeySYDXMHGDQBJYMY-UHFFFAOYSA-N
MW363.30 g/mol
LogP4.56
Rot. Bonds4

About 1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole

1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole (PubChem CID 71285756) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is 1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
PubChem CID71285756
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Name1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
SMILESCn1nccc1-c1cc([N+](=O)[O-])ccc1-c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H12F3N3O3/c1-22-15(8-9-21-22)14-10-11(23(24)25)6-7-12(14)13-4-2-3-5-16(13)26-17(18,19)20/h2-10H,1H3
InChIKeySYDXMHGDQBJYMY-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
5-(2-Methoxyphenyl)-1-(2-nitrophenyl)pyrazole
CID 15956823
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine
CID 122177273
3-(2-methylpyrazol-3-yl)-N-[3-(trifluoromethoxy)phenyl]aniline
CID 10359458
3-(Azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 11211005
5-Methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
CID 11771512
1-[(3,4-Difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole
CID 11771513
5-(3-Fluoro-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrazole
CID 21106759
1-Benzyl-5-(3-fluoro-4-methoxyphenyl)pyrazole
CID 21106768
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
5-(4-Methoxy-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 54214313

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The IUPAC name of 1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole (CID 71285756) is 1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole.
What is the SMILES notation for 1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The canonical SMILES for 1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole is Cn1nccc1-c1cc([N+](=O)[O-])ccc1-c1ccccc1OC(F)(F)F.
What is the InChIKey of 1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The InChIKey is SYDXMHGDQBJYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-22-15(8-9-21-22)14-10-11(23(24)25)6-7-12(14)13-4-2-3-5-16(13)26-17(18,19)20/h2-10H,1H3.
What are the key properties of 1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
1-methyl-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]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-5-[5-nitro-2-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole is sourced from PubChem (CID 71285756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).