2-methyl-3-nitro-3H-pyrazole-4-thione

C4H5N3O2S — CID 174724611

IUPAC2-methyl-3-nitro-3H-pyrazole-4-thione
SMILESCN1N=CC(=S)C1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2S/c1-6-4(7(8)9)3(10)2-5-6/h2,4H,1H3
InChIKeyKYUFAGRQHAASSS-UHFFFAOYSA-N
MW159.17 g/mol
LogP-0.11
Rot. Bonds1

About 2-methyl-3-nitro-3H-pyrazole-4-thione

2-methyl-3-nitro-3H-pyrazole-4-thione (PubChem CID 174724611) has the molecular formula C4H5N3O2S and a molecular weight of 159.17 g/mol. Its IUPAC name is 2-methyl-3-nitro-3H-pyrazole-4-thione.

Molecular Properties

Compound Name2-methyl-3-nitro-3H-pyrazole-4-thione
PubChem CID174724611
Molecular FormulaC4H5N3O2S
Molecular Weight159.17 g/mol
Exact Mass159.01
IUPAC Name2-methyl-3-nitro-3H-pyrazole-4-thione
SMILESCN1N=CC(=S)C1[N+](=O)[O-]
InChIInChI=1S/C4H5N3O2S/c1-6-4(7(8)9)3(10)2-5-6/h2,4H,1H3
InChIKeyKYUFAGRQHAASSS-UHFFFAOYSA-N
XLogP-0.11
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-3H-pyrazole-4-thione?
The IUPAC name of 2-methyl-3-nitro-3H-pyrazole-4-thione (CID 174724611) is 2-methyl-3-nitro-3H-pyrazole-4-thione.
What is the SMILES notation for 2-methyl-3-nitro-3H-pyrazole-4-thione?
The canonical SMILES for 2-methyl-3-nitro-3H-pyrazole-4-thione is CN1N=CC(=S)C1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-3H-pyrazole-4-thione?
The InChIKey is KYUFAGRQHAASSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2S/c1-6-4(7(8)9)3(10)2-5-6/h2,4H,1H3.
What are the key properties of 2-methyl-3-nitro-3H-pyrazole-4-thione?
2-methyl-3-nitro-3H-pyrazole-4-thione has a molecular weight of 159.17 g/mol, XLogP of -0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-3H-pyrazole-4-thione is sourced from PubChem (CID 174724611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).