4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid

C14H19N5O6 — CID 158984165

IUPAC4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid
SMILESCC(C)c1[nH]nc(C(=O)O)c1[N+](=O)[O-].CC(C)c1cc(C(=O)O)n[nH]1
InChIInChI=1S/C7H9N3O4.C7H10N2O2/c1-3(2)4-6(10(13)14)5(7(11)12)9-8-4;1-4(2)5-3-6(7(10)11)9-8-5/h3H,1-2H3,(H,8,9)(H,11,12);3-4H,1-2H3,(H,8,9)(H,10,11)
InChIKeyJPJCFCLZECGOEX-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.37
Rot. Bonds5

About 4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid

4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid (PubChem CID 158984165) has the molecular formula C14H19N5O6 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid
PubChem CID158984165
Molecular FormulaC14H19N5O6
Molecular Weight353.34 g/mol
Exact Mass353.13
IUPAC Name4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid
SMILESCC(C)c1[nH]nc(C(=O)O)c1[N+](=O)[O-].CC(C)c1cc(C(=O)O)n[nH]1
InChIInChI=1S/C7H9N3O4.C7H10N2O2/c1-3(2)4-6(10(13)14)5(7(11)12)9-8-4;1-4(2)5-3-6(7(10)11)9-8-5/h3H,1-2H3,(H,8,9)(H,11,12);3-4H,1-2H3,(H,8,9)(H,10,11)
InChIKeyJPJCFCLZECGOEX-UHFFFAOYSA-N
XLogP2.37
TPSA175.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.37
H-Bond Donors ≤ 54
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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Related Compounds

5-ethyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 11401182
4-nitro-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 12150601
5-Isobutyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 10965851
3-tert-butyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 22277429
5-cyclopentyl-4-nitro-1H-pyrazol-3-carboxylic acid
CID 22277469
5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
CID 69433698
5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
CID 69433699
5-cyclobutyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 69868694
5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 141040894
5-tert-butyl-4-nitro-1H-pyrazole-3-carboxamide;5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 157496137
5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid
CID 158527865
5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid
CID 159004136

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid (CID 158984165) is 4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid is CC(C)c1[nH]nc(C(=O)O)c1[N+](=O)[O-].CC(C)c1cc(C(=O)O)n[nH]1.
What is the InChIKey of 4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid?
The InChIKey is JPJCFCLZECGOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4.C7H10N2O2/c1-3(2)4-6(10(13)14)5(7(11)12)9-8-4;1-4(2)5-3-6(7(10)11)9-8-5/h3H,1-2H3,(H,8,9)(H,11,12);3-4H,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid?
4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid has a molecular weight of 353.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 158984165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).