3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid

C14H9ClF3N3O5 — CID 70375029

IUPAC3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(C=CC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C14H9ClF3N3O5/c1-20-12(14(16,17)18)11(15)13(19-20)26-8-3-4-9(21(24)25)7(6-8)2-5-10(22)23/h2-6H,1H3,(H,22,23)
InChIKeyQGSCWPQNTVUOTD-UHFFFAOYSA-N
MW391.69 g/mol
LogP3.89
Rot. Bonds5

About 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid

3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid (PubChem CID 70375029) has the molecular formula C14H9ClF3N3O5 and a molecular weight of 391.69 g/mol. Its IUPAC name is 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid
PubChem CID70375029
Molecular FormulaC14H9ClF3N3O5
Molecular Weight391.69 g/mol
Exact Mass391.02
IUPAC Name3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(C=CC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C14H9ClF3N3O5/c1-20-12(14(16,17)18)11(15)13(19-20)26-8-3-4-9(21(24)25)7(6-8)2-5-10(22)23/h2-6H,1H3,(H,22,23)
InChIKeyQGSCWPQNTVUOTD-UHFFFAOYSA-N
XLogP3.89
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.69
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
Methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate
CID 15017282
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitrobenzamide
CID 15017284
1H-Pyrazole, 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)-
CID 15017297
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol
CID 15017298
1-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone
CID 19779921
2-[[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]amino]acetic acid
CID 22159838
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanediol
CID 53763421
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-2-methyl-3-nitroaniline
CID 53776386
5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoic acid
CID 53860244
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enenitrile
CID 53878727
Propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate
CID 54474600

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid (CID 70375029) is 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(C=CC(=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-nitrophenyl]prop-2-enoic acid?
The InChIKey is QGSCWPQNTVUOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O5/c1-20-12(14(16,17)18)11(15)13(19-20)26-8-3-4-9(21(24)25)7(6-8)2-5-10(22)23/h2-6H,1H3,(H,22,23).
What are the key properties of 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid?
3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid has a molecular weight of 391.69 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 70375029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).