1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole

C12H10F3N3O3 — CID 118678592

IUPAC1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H10F3N3O3/c1-21-9-4-2-8(3-5-9)6-17-7-10(18(19)20)11(16-17)12(13,14)15/h2-5,7H,6H2,1H3
InChIKeyOZUFPSLERHRGJM-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.87
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole

1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 118678592) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID118678592
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H10F3N3O3/c1-21-9-4-2-8(3-5-9)6-17-7-10(18(19)20)11(16-17)12(13,14)15/h2-5,7H,6H2,1H3
InChIKeyOZUFPSLERHRGJM-UHFFFAOYSA-N
XLogP2.87
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.87
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

1-[(4-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678553
1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 97182144
1-benzyl-4-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 68654467
1-[(2-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 86815511
2-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxazolidine
CID 155337172
4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole
CID 141188351
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
CID 174580999
2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 58370523
1-[(4-fluorophenyl)methyl]-3-methyl-4-nitropyrazole
CID 75500187
1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole
CID 86617139
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(2-methyl-4-nitrophenoxy)pyrazole
CID 151073925
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole (CID 118678592) is 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole is COc1ccc(Cn2cc([N+](=O)[O-])c(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is OZUFPSLERHRGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-21-9-4-2-8(3-5-9)6-17-7-10(18(19)20)11(16-17)12(13,14)15/h2-5,7H,6H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole?
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 301.22 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 118678592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).