4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide

C12H21N6O4+ — CID 54447719

IUPAC4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide
SMILESCn1cc(NC(=O)[N+]2(C)CCN(CCO)CC2)c([N+](=O)[O-])n1
InChIInChI=1S/C12H20N6O4/c1-15-9-10(11(14-15)17(21)22)13-12(20)18(2)6-3-16(4-7-18)5-8-19/h9,19H,3-8H2,1-2H3/p+1
InChIKeyZNWGJOCJAHWOAA-UHFFFAOYSA-O
MW313.34 g/mol
LogP-0.39
Rot. Bonds4

About 4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide

4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide (PubChem CID 54447719) has the molecular formula C12H21N6O4+ and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide
PubChem CID54447719
Molecular FormulaC12H21N6O4+
Molecular Weight313.34 g/mol
Exact Mass313.16
IUPAC Name4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide
SMILESCn1cc(NC(=O)[N+]2(C)CCN(CCO)CC2)c([N+](=O)[O-])n1
InChIInChI=1S/C12H20N6O4/c1-15-9-10(11(14-15)17(21)22)13-12(20)18(2)6-3-16(4-7-18)5-8-19/h9,19H,3-8H2,1-2H3/p+1
InChIKeyZNWGJOCJAHWOAA-UHFFFAOYSA-O
XLogP-0.39
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide?
The IUPAC name of 4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide (CID 54447719) is 4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide.
What is the SMILES notation for 4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide?
The canonical SMILES for 4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide is Cn1cc(NC(=O)[N+]2(C)CCN(CCO)CC2)c([N+](=O)[O-])n1.
What is the InChIKey of 4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide?
The InChIKey is ZNWGJOCJAHWOAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N6O4/c1-15-9-10(11(14-15)17(21)22)13-12(20)18(2)6-3-16(4-7-18)5-8-19/h9,19H,3-8H2,1-2H3/p+1.
What are the key properties of 4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide?
4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide has a molecular weight of 313.34 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1-methyl-N-(1-methyl-3-nitropyrazol-4-yl)piperazin-1-ium-1-carboxamide is sourced from PubChem (CID 54447719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).