[1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium

C8H10F2N3O4+ — CID 145427977

IUPAC[1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium
SMILESCOC(=O)c1cc([N+](=O)OC)nn1CC(F)F
InChIInChI=1S/C8H10F2N3O4/c1-16-8(14)5-3-7(13(15)17-2)11-12(5)4-6(9)10/h3,6H,4H2,1-2H3/q+1
InChIKeyQVITVYITSPSQJQ-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.91
Rot. Bonds5

About [1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium

[1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium (PubChem CID 145427977) has the molecular formula C8H10F2N3O4+ and a molecular weight of 250.18 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium
PubChem CID145427977
Molecular FormulaC8H10F2N3O4+
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name[1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium
SMILESCOC(=O)c1cc([N+](=O)OC)nn1CC(F)F
InChIInChI=1S/C8H10F2N3O4/c1-16-8(14)5-3-7(13(15)17-2)11-12(5)4-6(9)10/h3,6H,4H2,1-2H3/q+1
InChIKeyQVITVYITSPSQJQ-UHFFFAOYSA-N
XLogP0.91
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-1-methyl-1H-pyrazole-5-carboxylate
CID 13248993
1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
CID 5200387
methyl 3-amino-1-methyl-1H-pyrazole-5-carboxylate hydrochloride
CID 66643934
methyl 1-methyl-3-nitro-1H-pyrazole-5-carboxylate
CID 18916504
1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
CID 50896591
Ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 59001562
Ethyl 2-(1,1,1-trifluoro-3-nitropropan-2-yl)pyrazole-3-carboxylate
CID 117821318
Tert-butyl 5-amino-2-(difluoromethyl)pyrazole-3-carboxylate
CID 117854531
ethyl 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 121374545
tert-butyl 1-(difluoromethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 121374646
Methyl 1-(2,2-difluoroethyl)-5-nitropyrazole-3-carboxylate
CID 145428066
methyl 1-(2,2-difluoroethyl)-3-nitro-1H-pyrazole-5-carboxylate
CID 146569735

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium?
The IUPAC name of [1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium (CID 145427977) is [1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium.
What is the SMILES notation for [1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium?
The canonical SMILES for [1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium is COC(=O)c1cc([N+](=O)OC)nn1CC(F)F.
What is the InChIKey of [1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium?
The InChIKey is QVITVYITSPSQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N3O4/c1-16-8(14)5-3-7(13(15)17-2)11-12(5)4-6(9)10/h3,6H,4H2,1-2H3/q+1.
What are the key properties of [1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium?
[1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium has a molecular weight of 250.18 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)-5-methoxycarbonylpyrazol-3-yl]-methoxy-oxoazanium is sourced from PubChem (CID 145427977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).