1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole

C13H12F3N3O3 — CID 139700272

IUPAC1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc([N+](=O)[O-])c(OCc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C13H12F3N3O3/c1-8-3-4-10(19(20)21)11(5-8)22-7-9-6-12(13(14,15)16)17-18(9)2/h3-6H,7H2,1-2H3
InChIKeyNGBOISPVSLDEED-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.23
Rot. Bonds4

About 1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole

1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 139700272) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID139700272
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1ccc([N+](=O)[O-])c(OCc2cc(C(F)(F)F)nn2C)c1
InChIInChI=1S/C13H12F3N3O3/c1-8-3-4-10(19(20)21)11(5-8)22-7-9-6-12(13(14,15)16)17-18(9)2/h3-6H,7H2,1-2H3
InChIKeyNGBOISPVSLDEED-UHFFFAOYSA-N
XLogP3.23
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.23
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

N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47071361
4-chloro-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278572
4-bromo-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278577
3-(3-Methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole
CID 15735342
5-Difluoromethyl-4-methyl-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15735343
5-Methyl1-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy-2-nitrobenzene
CID 21464836
5-(Difluoromethoxy)-1-methyl-3-(4-nitrophenyl)pyrazole
CID 53847691
5-(Difluoromethoxy)-3-(2-fluoro-4-nitrophenyl)-1-methylpyrazole
CID 53938512
1-Methyl-5-(2-nitrophenoxy)-3-(trifluoromethyl)pyrazole
CID 67713535
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluoro-2-nitrophenyl] acetate
CID 67872221
1-(3-Benzyloxy-4-nitrobenzyl)-3-trifluoromethyl-1H-pyrazole
CID 68842349
(5-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-4-fluoro-2-nitrophenoxy)acetic acid, ethyl ester
CID 86747524

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole (CID 139700272) is 1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole is Cc1ccc([N+](=O)[O-])c(OCc2cc(C(F)(F)F)nn2C)c1.
What is the InChIKey of 1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is NGBOISPVSLDEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-8-3-4-10(19(20)21)11(5-8)22-7-9-6-12(13(14,15)16)17-18(9)2/h3-6H,7H2,1-2H3.
What are the key properties of 1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole?
1-methyl-5-[(5-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 315.25 g/mol, XLogP of 3.23, 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-methyl-2-nitrophenoxy)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 139700272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).