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

C16H23N5O6 — CID 159004136

IUPAC5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(C)c1[nH]nc(C(=O)O)c1[N+](=O)[O-].CC(C)(C)c1cc(C(=O)O)n[nH]1
InChIInChI=1S/C8H11N3O4.C8H12N2O2/c1-8(2,3)6-5(11(14)15)4(7(12)13)9-10-6;1-8(2,3)6-4-5(7(11)12)9-10-6/h1-3H3,(H,9,10)(H,12,13);4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyJRRYRRQGRFFTQY-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.72
Rot. Bonds3

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

5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid (PubChem CID 159004136) has the molecular formula C16H23N5O6 and a molecular weight of 381.39 g/mol. Its IUPAC name is 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid
PubChem CID159004136
Molecular FormulaC16H23N5O6
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(C)c1[nH]nc(C(=O)O)c1[N+](=O)[O-].CC(C)(C)c1cc(C(=O)O)n[nH]1
InChIInChI=1S/C8H11N3O4.C8H12N2O2/c1-8(2,3)6-5(11(14)15)4(7(12)13)9-10-6;1-8(2,3)6-4-5(7(11)12)9-10-6/h1-3H3,(H,9,10)(H,12,13);4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyJRRYRRQGRFFTQY-UHFFFAOYSA-N
XLogP2.72
TPSA175.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.72
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-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
4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid
CID 158984165
5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid;5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
CID 159308471
5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid
CID 159552439
4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid
CID 159973086
5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 161459877

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid (CID 159004136) is 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid is CC(C)(C)c1[nH]nc(C(=O)O)c1[N+](=O)[O-].CC(C)(C)c1cc(C(=O)O)n[nH]1.
What is the InChIKey of 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is JRRYRRQGRFFTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4.C8H12N2O2/c1-8(2,3)6-5(11(14)15)4(7(12)13)9-10-6;1-8(2,3)6-4-5(7(11)12)9-10-6/h1-3H3,(H,9,10)(H,12,13);4H,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid?
5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 159004136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).