N-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide

C9H13N3O3S — CID 63922998

IUPACN-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cn[nH]c1
InChIInChI=1S/C9H13N3O3S/c13-9(7-4-10-11-5-7)12-8-2-1-3-16(14,15)6-8/h4-5,8H,1-3,6H2,(H,10,11)(H,12,13)
InChIKeySPPUGYBOUZOGBJ-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.28
Rot. Bonds2

About N-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide

N-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide (PubChem CID 63922998) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide
PubChem CID63922998
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC NameN-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cn[nH]c1
InChIInChI=1S/C9H13N3O3S/c13-9(7-4-10-11-5-7)12-8-2-1-3-16(14,15)6-8/h4-5,8H,1-3,6H2,(H,10,11)(H,12,13)
InChIKeySPPUGYBOUZOGBJ-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-3-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide (CID 63922998) is N-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide is O=C(NC1CCCS(=O)(=O)C1)c1cn[nH]c1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is SPPUGYBOUZOGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-9(7-4-10-11-5-7)12-8-2-1-3-16(14,15)6-8/h4-5,8H,1-3,6H2,(H,10,11)(H,12,13).
What are the key properties of N-(1,1-dioxothian-3-yl)-1H-pyrazole-4-carboxamide?
N-(1,1-dioxothian-3-yl)-1H-pyrazole-4-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-3-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 63922998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).