2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol

C14H14BrF3N4O4 — CID 19775943

IUPAC2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol
SMILESCC(CO)Nc1cc(Oc2nn(C)c(C(F)(F)F)c2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14BrF3N4O4/c1-7(6-23)19-9-5-8(3-4-10(9)22(24)25)26-13-11(15)12(14(16,17)18)21(2)20-13/h3-5,7,19,23H,6H2,1-2H3
InChIKeyZANXXCVQBQIBGU-UHFFFAOYSA-N
MW439.19 g/mol
LogP3.69
Rot. Bonds6

About 2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol

2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol (PubChem CID 19775943) has the molecular formula C14H14BrF3N4O4 and a molecular weight of 439.19 g/mol. Its IUPAC name is 2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol.

Molecular Properties

Compound Name2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol
PubChem CID19775943
Molecular FormulaC14H14BrF3N4O4
Molecular Weight439.19 g/mol
Exact Mass438.02
IUPAC Name2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol
SMILESCC(CO)Nc1cc(Oc2nn(C)c(C(F)(F)F)c2Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14BrF3N4O4/c1-7(6-23)19-9-5-8(3-4-10(9)22(24)25)26-13-11(15)12(14(16,17)18)21(2)20-13/h3-5,7,19,23H,6H2,1-2H3
InChIKeyZANXXCVQBQIBGU-UHFFFAOYSA-N
XLogP3.69
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.19
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide
CID 2257318
2-[2-amino-5-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)phenylamino]propan-1-ol
CID 19775925
2-[6-[4-Bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol
CID 19775928
4-(4-bromo-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775929
4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775930
5-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitroaniline
CID 19775936
2-[5-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitrophenylamino]-propane-1-ol
CID 19775941
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]acetic acid
CID 22159831
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid
CID 70374946
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitroaniline
CID 149914878
4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268229
4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480988

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol?
The IUPAC name of 2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol (CID 19775943) is 2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol.
What is the SMILES notation for 2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol?
The canonical SMILES for 2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol is CC(CO)Nc1cc(Oc2nn(C)c(C(F)(F)F)c2Br)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol?
The InChIKey is ZANXXCVQBQIBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N4O4/c1-7(6-23)19-9-5-8(3-4-10(9)22(24)25)26-13-11(15)12(14(16,17)18)21(2)20-13/h3-5,7,19,23H,6H2,1-2H3.
What are the key properties of 2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol?
2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol has a molecular weight of 439.19 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propan-1-ol is sourced from PubChem (CID 19775943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).