5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid

C8H11N3O4 — CID 22277496

IUPAC5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESCCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-2-3-4-5-7(11(14)15)6(8(12)13)10-9-5/h2-4H2,1H3,(H,9,10)(H,12,13)
InChIKeyUFCMUDVSJAUBEC-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.36
Rot. Bonds5

About 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid

5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid (PubChem CID 22277496) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
PubChem CID22277496
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESCCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-2-3-4-5-7(11(14)15)6(8(12)13)10-9-5/h2-4H2,1H3,(H,9,10)(H,12,13)
InChIKeyUFCMUDVSJAUBEC-UHFFFAOYSA-N
XLogP1.36
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid (CID 22277496) is 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid is CCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The InChIKey is UFCMUDVSJAUBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-2-3-4-5-7(11(14)15)6(8(12)13)10-9-5/h2-4H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid?
5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 22277496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).