2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid

C5H4N4O6S — CID 135080556

IUPAC2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H4N4O6S/c10-2(11)1-16-3-4(8(12)13)6-7-5(3)9(14)15/h1H2,(H,6,7)(H,10,11)
InChIKeyUFXDKKWEXYZZEC-UHFFFAOYSA-N
MW248.18 g/mol
LogP0.40
Rot. Bonds5

About 2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid

2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid (PubChem CID 135080556) has the molecular formula C5H4N4O6S and a molecular weight of 248.18 g/mol. Its IUPAC name is 2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid
PubChem CID135080556
Molecular FormulaC5H4N4O6S
Molecular Weight248.18 g/mol
Exact Mass247.99
IUPAC Name2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H4N4O6S/c10-2(11)1-16-3-4(8(12)13)6-7-5(3)9(14)15/h1H2,(H,6,7)(H,10,11)
InChIKeyUFXDKKWEXYZZEC-UHFFFAOYSA-N
XLogP0.40
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid (CID 135080556) is 2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid is O=C(O)CSc1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid?
The InChIKey is UFXDKKWEXYZZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O6S/c10-2(11)1-16-3-4(8(12)13)6-7-5(3)9(14)15/h1H2,(H,6,7)(H,10,11).
What are the key properties of 2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid?
2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid has a molecular weight of 248.18 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitro-1H-pyrazol-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 135080556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).