N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide

C9H13N3O3S — CID 45147618

IUPACN-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C9H13N3O3S/c1-12-5-7(4-10-12)9(13)11-8-2-3-16(14,15)6-8/h4-5,8H,2-3,6H2,1H3,(H,11,13)
InChIKeyFKIDLRIAPFJYTG-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.66
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 45147618) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide
PubChem CID45147618
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C9H13N3O3S/c1-12-5-7(4-10-12)9(13)11-8-2-3-16(14,15)6-8/h4-5,8H,2-3,6H2,1H3,(H,11,13)
InChIKeyFKIDLRIAPFJYTG-UHFFFAOYSA-N
XLogP-0.66
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide (CID 45147618) is N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is FKIDLRIAPFJYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-12-5-7(4-10-12)9(13)11-8-2-3-16(14,15)6-8/h4-5,8H,2-3,6H2,1H3,(H,11,13).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 243.29 g/mol, XLogP of -0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 45147618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).