[1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate

C6H11N4O6+ — CID 161457020

IUPAC[1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate
SMILESCc1c([NH2+]O)c([N+](=O)[O-])nn1CC(=O)O.O
InChIInChI=1S/C6H8N4O5.H2O/c1-3-5(8-13)6(10(14)15)7-9(3)2-4(11)12;/h8,13H,2H2,1H3,(H,11,12);1H2/p+1
InChIKeyGYUZTDUCFZURQY-UHFFFAOYSA-O
MW235.18 g/mol
LogP-2.06
Rot. Bonds4

About [1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate

[1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate (PubChem CID 161457020) has the molecular formula C6H11N4O6+ and a molecular weight of 235.18 g/mol. Its IUPAC name is [1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate.

Molecular Properties

Compound Name[1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate
PubChem CID161457020
Molecular FormulaC6H11N4O6+
Molecular Weight235.18 g/mol
Exact Mass235.07
IUPAC Name[1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate
SMILESCc1c([NH2+]O)c([N+](=O)[O-])nn1CC(=O)O.O
InChIInChI=1S/C6H8N4O5.H2O/c1-3-5(8-13)6(10(14)15)7-9(3)2-4(11)12;/h8,13H,2H2,1H3,(H,11,12);1H2/p+1
InChIKeyGYUZTDUCFZURQY-UHFFFAOYSA-O
XLogP-2.06
TPSA166.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 5-2.06
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate?
The IUPAC name of [1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate (CID 161457020) is [1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate.
What is the SMILES notation for [1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate?
The canonical SMILES for [1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate is Cc1c([NH2+]O)c([N+](=O)[O-])nn1CC(=O)O.O.
What is the InChIKey of [1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate?
The InChIKey is GYUZTDUCFZURQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N4O5.H2O/c1-3-5(8-13)6(10(14)15)7-9(3)2-4(11)12;/h8,13H,2H2,1H3,(H,11,12);1H2/p+1.
What are the key properties of [1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate?
[1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate has a molecular weight of 235.18 g/mol, XLogP of -2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carboxymethyl)-5-methyl-3-nitropyrazol-4-yl]-hydroxyazanium;hydrate is sourced from PubChem (CID 161457020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).