[3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium

C6H5F3N3O4+ — CID 146862771

IUPAC[3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1c(C(=O)O)n[nH]c1C(F)(F)F
InChIInChI=1S/C6H4F3N3O4/c1-16-12(15)3-2(5(13)14)10-11-4(3)6(7,8)9/h1H3,(H-,10,11,13,14,15)/p+1
InChIKeySKZIAZDTERZYAJ-UHFFFAOYSA-O
MW240.12 g/mol
LogP1.10
Rot. Bonds3

About [3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium

[3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium (PubChem CID 146862771) has the molecular formula C6H5F3N3O4+ and a molecular weight of 240.12 g/mol. Its IUPAC name is [3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium
PubChem CID146862771
Molecular FormulaC6H5F3N3O4+
Molecular Weight240.12 g/mol
Exact Mass240.02
IUPAC Name[3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1c(C(=O)O)n[nH]c1C(F)(F)F
InChIInChI=1S/C6H4F3N3O4/c1-16-12(15)3-2(5(13)14)10-11-4(3)6(7,8)9/h1H3,(H-,10,11,13,14,15)/p+1
InChIKeySKZIAZDTERZYAJ-UHFFFAOYSA-O
XLogP1.10
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.12
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-4-nitro-1H-pyrazole-3-carboxamide;5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 157496137
5-(1,1,2,3-tetrafluoropropyl)-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 87941115
5-tert-butyl-4-chloro-1H-pyrazole-3-carboxylic acid
CID 56762721
benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
CID 139043468
N-methyl-4-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 146152831
oxalic acid;3,4,5-tris(trifluoromethyl)-1H-pyrazole
CID 13245511
5-amino-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 105462570
4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
CID 83900307
dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
CID 1421248
4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
CID 118484988
ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 83401817
tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate
CID 139641677

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium?
The IUPAC name of [3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium (CID 146862771) is [3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium.
What is the SMILES notation for [3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium?
The canonical SMILES for [3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium is CO[N+](=O)c1c(C(=O)O)n[nH]c1C(F)(F)F.
What is the InChIKey of [3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium?
The InChIKey is SKZIAZDTERZYAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H4F3N3O4/c1-16-12(15)3-2(5(13)14)10-11-4(3)6(7,8)9/h1H3,(H-,10,11,13,14,15)/p+1.
What are the key properties of [3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium?
[3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium has a molecular weight of 240.12 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-5-(trifluoromethyl)-1H-pyrazol-4-yl]-methoxy-oxoazanium is sourced from PubChem (CID 146862771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).