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

C13H10ClF3N4O5 — CID 22159841

IUPAC[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClF3N4O5/c1-19(12(22)23)8-5-6(3-4-7(8)21(24)25)26-11-9(14)10(13(15,16)17)20(2)18-11/h3-5H,1-2H3,(H,22,23)
InChIKeyGXENKHAEOUOACK-UHFFFAOYSA-N
MW394.69 g/mol
LogP3.91
Rot. Bonds4

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

[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid (PubChem CID 22159841) has the molecular formula C13H10ClF3N4O5 and a molecular weight of 394.69 g/mol. Its IUPAC name is [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
PubChem CID22159841
Molecular FormulaC13H10ClF3N4O5
Molecular Weight394.69 g/mol
Exact Mass394.03
IUPAC Name[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClF3N4O5/c1-19(12(22)23)8-5-6(3-4-7(8)21(24)25)26-11-9(14)10(13(15,16)17)20(2)18-11/h3-5H,1-2H3,(H,22,23)
InChIKeyGXENKHAEOUOACK-UHFFFAOYSA-N
XLogP3.91
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.69
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-nitrobenzenethiol
CID 150940560
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitrobenzamide
CID 15017284
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid
CID 70375033
2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid
CID 88616352
[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid
CID 68662317
methyl-[2-nitro-5-(4-phenylphenoxy)phenyl]carbamic acid
CID 141009632
methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
CID 68661458
2-[2-amino-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]propan-1-ol
CID 19775925
3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
CID 19775930
4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole
CID 22159816
[3-(3-chloro-4-fluorophenoxy)-2-nitrophenyl]-methylcarbamic acid
CID 68661414
tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
CID 18461261

Frequently Asked Questions

What is the IUPAC name of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid?
The IUPAC name of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid (CID 22159841) is [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid.
What is the SMILES notation for [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid?
The canonical SMILES for [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid is CN(C(=O)O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid?
The InChIKey is GXENKHAEOUOACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O5/c1-19(12(22)23)8-5-6(3-4-7(8)21(24)25)26-11-9(14)10(13(15,16)17)20(2)18-11/h3-5H,1-2H3,(H,22,23).
What are the key properties of [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid?
[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid has a molecular weight of 394.69 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid is sourced from PubChem (CID 22159841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).