5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole

C15H12F3N5O3 — CID 69379256

IUPAC5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole
SMILESCOc1ccc(Cc2[nH]nc(-c3cn[nH]c3C(F)(F)F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3N5O3/c1-26-9-4-2-8(3-5-9)6-11-13(23(24)25)12(21-20-11)10-7-19-22-14(10)15(16,17)18/h2-5,7H,6H2,1H3,(H,19,22)(H,20,21)
InChIKeyHEJOECWUXSNYQA-UHFFFAOYSA-N
MW367.29 g/mol
LogP3.33
Rot. Bonds5

About 5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole

5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole (PubChem CID 69379256) has the molecular formula C15H12F3N5O3 and a molecular weight of 367.29 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole
PubChem CID69379256
Molecular FormulaC15H12F3N5O3
Molecular Weight367.29 g/mol
Exact Mass367.09
IUPAC Name5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole
SMILESCOc1ccc(Cc2[nH]nc(-c3cn[nH]c3C(F)(F)F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3N5O3/c1-26-9-4-2-8(3-5-9)6-11-13(23(24)25)12(21-20-11)10-7-19-22-14(10)15(16,17)18/h2-5,7H,6H2,1H3,(H,19,22)(H,20,21)
InChIKeyHEJOECWUXSNYQA-UHFFFAOYSA-N
XLogP3.33
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
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-(1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
CID 16189774
3-(4-methoxyphenyl)-4H-pyrazol-4-one N-[4-(trifluoromethyl)phenyl]hydrazone
CID 3782731
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylethanamine
CID 16190183
3-(4-Methoxyphenyl)-1H-pyrazol-4-amine
CID 13303414
1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
CID 42195343
4-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole
CID 21018219
1-[(4-Methoxyphenyl)methyl]-4-nitro-3-[1-(trifluoromethyl)pyrazol-3-yl]pyrazole
CID 68701566
4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 121222979
5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-5-yl]-1H-pyrazole
CID 141269233
5-[2-(difluoromethoxy)-5-methylphenyl]-4-nitro-1H-pyrazole
CID 142427567
5-[2-(difluoromethoxy)-5-methylphenyl]-1H-pyrazol-4-amine
CID 144962996
2-(4-methoxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanamine
CID 146597386

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole (CID 69379256) is 5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole is COc1ccc(Cc2[nH]nc(-c3cn[nH]c3C(F)(F)F)c2[N+](=O)[O-])cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole?
The InChIKey is HEJOECWUXSNYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O3/c1-26-9-4-2-8(3-5-9)6-11-13(23(24)25)12(21-20-11)10-7-19-22-14(10)15(16,17)18/h2-5,7H,6H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole?
5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole has a molecular weight of 367.29 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-4-nitro-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-pyrazole is sourced from PubChem (CID 69379256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).