3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide

C4H5N3O2S — CID 57236973

IUPAC3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide
SMILESO=C(NS)n1[nH]ccc1=O
InChIInChI=1S/C4H5N3O2S/c8-3-1-2-5-7(3)4(9)6-10/h1-2,5,10H,(H,6,9)
InChIKeySNUCLLHQHYCLHB-UHFFFAOYSA-N
MW159.17 g/mol
LogP-0.42
Rot. Bonds

About 3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide

3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide (PubChem CID 57236973) has the molecular formula C4H5N3O2S and a molecular weight of 159.17 g/mol. Its IUPAC name is 3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide
PubChem CID57236973
Molecular FormulaC4H5N3O2S
Molecular Weight159.17 g/mol
Exact Mass159.01
IUPAC Name3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide
SMILESO=C(NS)n1[nH]ccc1=O
InChIInChI=1S/C4H5N3O2S/c8-3-1-2-5-7(3)4(9)6-10/h1-2,5,10H,(H,6,9)
InChIKeySNUCLLHQHYCLHB-UHFFFAOYSA-N
XLogP-0.42
TPSA66.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide?
The IUPAC name of 3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide (CID 57236973) is 3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide.
What is the SMILES notation for 3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide?
The canonical SMILES for 3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide is O=C(NS)n1[nH]ccc1=O.
What is the InChIKey of 3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide?
The InChIKey is SNUCLLHQHYCLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2S/c8-3-1-2-5-7(3)4(9)6-10/h1-2,5,10H,(H,6,9).
What are the key properties of 3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide?
3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide has a molecular weight of 159.17 g/mol, XLogP of -0.42, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-sulfanyl-1H-pyrazole-2-carboxamide is sourced from PubChem (CID 57236973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).