1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole

C12H10F3N3O3 — CID 86788095

IUPAC1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1OCCn1cccn1
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)9-2-3-11(10(8-9)18(19)20)21-7-6-17-5-1-4-16-17/h1-5,8H,6-7H2
InChIKeyHKUQNUXDNQOSBE-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.89
Rot. Bonds5

About 1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole

1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole (PubChem CID 86788095) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole.

Molecular Properties

Compound Name1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole
PubChem CID86788095
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1OCCn1cccn1
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)9-2-3-11(10(8-9)18(19)20)21-7-6-17-5-1-4-16-17/h1-5,8H,6-7H2
InChIKeyHKUQNUXDNQOSBE-UHFFFAOYSA-N
XLogP2.89
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.89
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

2-(2-pyrazol-1-ylethoxy)-5-(trifluoromethyl)aniline
CID 82008495
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
CID 82000446
2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile
CID 66747214
2-chloro-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyridine
CID 2779612
4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467833
2-ethyl-5-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-oxadiazole
CID 84600287
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103067417
5-nitro-2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]-1H-imidazole
CID 88831829

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole?
The IUPAC name of 1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole (CID 86788095) is 1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole.
What is the SMILES notation for 1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole?
The canonical SMILES for 1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1OCCn1cccn1.
What is the InChIKey of 1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole?
The InChIKey is HKUQNUXDNQOSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c13-12(14,15)9-2-3-11(10(8-9)18(19)20)21-7-6-17-5-1-4-16-17/h1-5,8H,6-7H2.
What are the key properties of 1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole?
1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole has a molecular weight of 301.22 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]pyrazole is sourced from PubChem (CID 86788095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).