(ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate

C14H10ClF3N4O5 — CID 173392358

IUPAC(ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
SMILESCC=NOC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClF3N4O5/c1-3-19-27-13(23)8-6-7(4-5-9(8)22(24)25)26-12-10(15)11(14(16,17)18)21(2)20-12/h3-6H,1-2H3
InChIKeyPTQBFWDAFVKBTP-UHFFFAOYSA-N
MW406.70 g/mol
LogP3.96
Rot. Bonds5

About (ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate

(ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate (PubChem CID 173392358) has the molecular formula C14H10ClF3N4O5 and a molecular weight of 406.70 g/mol. Its IUPAC name is (ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate.

Molecular Properties

Compound Name(ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
PubChem CID173392358
Molecular FormulaC14H10ClF3N4O5
Molecular Weight406.70 g/mol
Exact Mass406.03
IUPAC Name(ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
SMILESCC=NOC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClF3N4O5/c1-3-19-27-13(23)8-6-7(4-5-9(8)22(24)25)26-12-10(15)11(14(16,17)18)21(2)20-12/h3-6H,1-2H3
InChIKeyPTQBFWDAFVKBTP-UHFFFAOYSA-N
XLogP3.96
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.70
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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
Methyl 5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate
CID 15017283
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitrobenzamide
CID 15017284
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-nitrobenzoic acid
CID 53860244
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enenitrile
CID 53878727
1-[2-Amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyphenyl]ethanone
CID 67754789
5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
CID 70137115
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid
CID 70375029
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid
CID 70375121

Frequently Asked Questions

What is the IUPAC name of (ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The IUPAC name of (ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate (CID 173392358) is (ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate.
What is the SMILES notation for (ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The canonical SMILES for (ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate is CC=NOC(=O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
The InChIKey is PTQBFWDAFVKBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O5/c1-3-19-27-13(23)8-6-7(4-5-9(8)22(24)25)26-12-10(15)11(14(16,17)18)21(2)20-12/h3-6H,1-2H3.
What are the key properties of (ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate?
(ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate has a molecular weight of 406.70 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (ethylideneamino) 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoate is sourced from PubChem (CID 173392358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).