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

C10H15N3O3S — CID 54877017

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide
SMILESCCN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O3S/c1-2-13(9-3-4-17(15,16)7-9)10(14)8-5-11-12-6-8/h5-6,9H,2-4,7H2,1H3,(H,11,12)
InChIKeyACXLCXDVHQDAHP-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.06
Rot. Bonds3

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

N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide (PubChem CID 54877017) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide
PubChem CID54877017
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide
SMILESCCN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O3S/c1-2-13(9-3-4-17(15,16)7-9)10(14)8-5-11-12-6-8/h5-6,9H,2-4,7H2,1H3,(H,11,12)
InChIKeyACXLCXDVHQDAHP-UHFFFAOYSA-N
XLogP0.06
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide (CID 54877017) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide is CCN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide?
The InChIKey is ACXLCXDVHQDAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-2-13(9-3-4-17(15,16)7-9)10(14)8-5-11-12-6-8/h5-6,9H,2-4,7H2,1H3,(H,11,12).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide has a molecular weight of 257.31 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 54877017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).