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

C9H13N3O3S — CID 43649066

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O3S/c1-12(8-2-3-16(14,15)6-8)9(13)7-4-10-11-5-7/h4-5,8H,2-3,6H2,1H3,(H,10,11)
InChIKeyMCDGQCJXKGHEGN-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.33
Rot. Bonds2

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

N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide (PubChem CID 43649066) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide
PubChem CID43649066
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O3S/c1-12(8-2-3-16(14,15)6-8)9(13)7-4-10-11-5-7/h4-5,8H,2-3,6H2,1H3,(H,10,11)
InChIKeyMCDGQCJXKGHEGN-UHFFFAOYSA-N
XLogP-0.33
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.33
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-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide (CID 43649066) is N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide is CN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is MCDGQCJXKGHEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-12(8-2-3-16(14,15)6-8)9(13)7-4-10-11-5-7/h4-5,8H,2-3,6H2,1H3,(H,10,11).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 243.29 g/mol, XLogP of -0.33, 2 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-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 43649066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).