bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride

C10H19ClN4O4 — CID 11822537

IUPACbis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride
SMILESCn1ncc(C[N+](C)(CCO)CCO)c1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C10H19N4O4.ClH/c1-12-10(13(17)18)9(7-11-12)8-14(2,3-5-15)4-6-16;/h7,15-16H,3-6,8H2,1-2H3;1H/q+1;/p-1
InChIKeyIGWHBZVYZWSYBU-UHFFFAOYSA-M
MW294.74 g/mol
LogP-3.74
Rot. Bonds7

About bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride

bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride (PubChem CID 11822537) has the molecular formula C10H19ClN4O4 and a molecular weight of 294.74 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride
PubChem CID11822537
Molecular FormulaC10H19ClN4O4
Molecular Weight294.74 g/mol
Exact Mass294.11
IUPAC Namebis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride
SMILESCn1ncc(C[N+](C)(CCO)CCO)c1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C10H19N4O4.ClH/c1-12-10(13(17)18)9(7-11-12)8-14(2,3-5-15)4-6-16;/h7,15-16H,3-6,8H2,1-2H3;1H/q+1;/p-1
InChIKeyIGWHBZVYZWSYBU-UHFFFAOYSA-M
XLogP-3.74
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 5-3.74
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-chloroethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium
CID 11823747
bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride
CID 10758094
bis(2-chloroethyl)-methyl-[(1-methyl-2-nitropyrrol-3-yl)methyl]azanium chloride
CID 11809691
bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium
CID 10545154
1-[(1-methyl-5-nitropyrazol-4-yl)amino]propan-2-ol
CID 131201708
1-methyl-5-nitropyrazole-4-carbonitrile
CID 2755792
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
2-(5-bromo-1-methylpyrazol-4-yl)ethanol
CID 84672842
methyl 2-(1-methyl-4-nitropyrazol-5-yl)acetate
CID 86713803
2-hydroxy-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine oxide
CID 23642561
(1-methyl-4-nitroindazol-6-yl)methanol
CID 155103114
4-ethyl-1-methylpyrazol-5-amine
CID 22456644

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride?
The IUPAC name of bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride (CID 11822537) is bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride is Cn1ncc(C[N+](C)(CCO)CCO)c1[N+](=O)[O-].[Cl-].
What is the InChIKey of bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride?
The InChIKey is IGWHBZVYZWSYBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N4O4.ClH/c1-12-10(13(17)18)9(7-11-12)8-14(2,3-5-15)4-6-16;/h7,15-16H,3-6,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride?
bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride has a molecular weight of 294.74 g/mol, XLogP of -3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-[(1-methyl-5-nitropyrazol-4-yl)methyl]azanium chloride is sourced from PubChem (CID 11822537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).