N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide

C9H13N3O3S — CID 141152136

IUPACN-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCS(=O)(=O)CC1)c1ccn[nH]1
InChIInChI=1S/C9H13N3O3S/c13-9(8-1-4-10-12-8)11-7-2-5-16(14,15)6-3-7/h1,4,7H,2-3,5-6H2,(H,10,12)(H,11,13)
InChIKeyUVZURGOKCMYZNG-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.28
Rot. Bonds2

About N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide

N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide (PubChem CID 141152136) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide
PubChem CID141152136
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC NameN-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCS(=O)(=O)CC1)c1ccn[nH]1
InChIInChI=1S/C9H13N3O3S/c13-9(8-1-4-10-12-8)11-7-2-5-16(14,15)6-3-7/h1,4,7H,2-3,5-6H2,(H,10,12)(H,11,13)
InChIKeyUVZURGOKCMYZNG-UHFFFAOYSA-N
XLogP-0.28
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide (CID 141152136) is N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide is O=C(NC1CCS(=O)(=O)CC1)c1ccn[nH]1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is UVZURGOKCMYZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-9(8-1-4-10-12-8)11-7-2-5-16(14,15)6-3-7/h1,4,7H,2-3,5-6H2,(H,10,12)(H,11,13).
What are the key properties of N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide?
N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 243.29 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 141152136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).