3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid

C14H12ClF3N4O5 — CID 70374946

IUPAC3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(NCCC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O5/c1-21-12(14(16,17)18)11(15)13(20-21)27-7-2-3-9(22(25)26)8(6-7)19-5-4-10(23)24/h2-3,6,19H,4-5H2,1H3,(H,23,24)
InChIKeySPWNVYKMHFQIHN-UHFFFAOYSA-N
MW408.72 g/mol
LogP3.68
Rot. Bonds7

About 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid

3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid (PubChem CID 70374946) has the molecular formula C14H12ClF3N4O5 and a molecular weight of 408.72 g/mol. Its IUPAC name is 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid
PubChem CID70374946
Molecular FormulaC14H12ClF3N4O5
Molecular Weight408.72 g/mol
Exact Mass408.04
IUPAC Name3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(NCCC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C14H12ClF3N4O5/c1-21-12(14(16,17)18)11(15)13(20-21)27-7-2-3-9(22(25)26)8(6-7)19-5-4-10(23)24/h2-3,6,19H,4-5H2,1H3,(H,23,24)
InChIKeySPWNVYKMHFQIHN-UHFFFAOYSA-N
XLogP3.68
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.72
LogP ≤ 53.68
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

5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline
CID 15017291
5-Trifluoromethyl-4-chloro-3-(3'-dimethylhydrazino-4'-nitrophenoxy)-1-methylpyrazole
CID 15017292
2-[2-amino-5-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)phenylamino]propan-1-ol
CID 19775925
4-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775926
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-bromo-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitrophenylamino]propan-1-ol
CID 19775943
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid
CID 22159822
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]acetic acid
CID 22159831
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
CID 22159841
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitroaniline
CID 149914878
1-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methylhydrazine
CID 173392370

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid?
The IUPAC name of 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid (CID 70374946) is 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid.
What is the SMILES notation for 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid?
The canonical SMILES for 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(NCCC(=O)O)c2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid?
The InChIKey is SPWNVYKMHFQIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O5/c1-21-12(14(16,17)18)11(15)13(20-21)27-7-2-3-9(22(25)26)8(6-7)19-5-4-10(23)24/h2-3,6,19H,4-5H2,1H3,(H,23,24).
What are the key properties of 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid?
3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid has a molecular weight of 408.72 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitroanilino]propanoic acid is sourced from PubChem (CID 70374946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).