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

C9H14N4O3S — CID 43615545

IUPAC5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide
SMILESNc1[nH]ncc1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14N4O3S/c10-8-7(5-11-13-8)9(14)12-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H,12,14)(H3,10,11,13)
InChIKeyZWLJZQXUSPBRCG-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.70
Rot. Bonds2

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

5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide (PubChem CID 43615545) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide
PubChem CID43615545
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide
SMILESNc1[nH]ncc1C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14N4O3S/c10-8-7(5-11-13-8)9(14)12-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H,12,14)(H3,10,11,13)
InChIKeyZWLJZQXUSPBRCG-UHFFFAOYSA-N
XLogP-0.70
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide (CID 43615545) is 5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide is Nc1[nH]ncc1C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is ZWLJZQXUSPBRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c10-8-7(5-11-13-8)9(14)12-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H,12,14)(H3,10,11,13).
What are the key properties of 5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide?
5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 258.30 g/mol, XLogP of -0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 43615545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).