1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide

C8H12N4O4 — CID 23329547

IUPAC1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
SMILESCCC(O)Cn1cc(C(N)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C8H12N4O4/c1-2-5(13)3-11-4-6(7(9)14)8(10-11)12(15)16/h4-5,13H,2-3H2,1H3,(H2,9,14)
InChIKeyZILIAPNRYGGMPL-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.34
Rot. Bonds5

About 1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide

1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide (PubChem CID 23329547) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
PubChem CID23329547
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide
SMILESCCC(O)Cn1cc(C(N)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C8H12N4O4/c1-2-5(13)3-11-4-6(7(9)14)8(10-11)12(15)16/h4-5,13H,2-3H2,1H3,(H2,9,14)
InChIKeyZILIAPNRYGGMPL-UHFFFAOYSA-N
XLogP-0.34
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide?
The IUPAC name of 1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide (CID 23329547) is 1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide?
The canonical SMILES for 1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide is CCC(O)Cn1cc(C(N)=O)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide?
The InChIKey is ZILIAPNRYGGMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-2-5(13)3-11-4-6(7(9)14)8(10-11)12(15)16/h4-5,13H,2-3H2,1H3,(H2,9,14).
What are the key properties of 1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide?
1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide has a molecular weight of 228.21 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxybutyl)-3-nitropyrazole-4-carboxamide is sourced from PubChem (CID 23329547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).