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

C8H11N3O4 — CID 22277429

IUPAC5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(C)c1[nH]nc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-8(2,3)6-5(11(14)15)4(7(12)13)9-10-6/h1-3H3,(H,9,10)(H,12,13)
InChIKeyOLPKIOKCWXMRHE-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.31
Rot. Bonds2

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

5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid (PubChem CID 22277429) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
PubChem CID22277429
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(C)c1[nH]nc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-8(2,3)6-5(11(14)15)4(7(12)13)9-10-6/h1-3H3,(H,9,10)(H,12,13)
InChIKeyOLPKIOKCWXMRHE-UHFFFAOYSA-N
XLogP1.31
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.31
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-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid (CID 22277429) is 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid is CC(C)(C)c1[nH]nc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The InChIKey is OLPKIOKCWXMRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-8(2,3)6-5(11(14)15)4(7(12)13)9-10-6/h1-3H3,(H,9,10)(H,12,13).
What are the key properties of 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid?
5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 22277429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).