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

C9H13N3O3S — CID 60787151

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
SMILESCC1(NC(=O)c2cn[nH]c2)CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O3S/c1-9(2-3-16(14,15)6-9)12-8(13)7-4-10-11-5-7/h4-5H,2-3,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyWCPGAARYZCHUKT-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.28
Rot. Bonds2

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

N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide (PubChem CID 60787151) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
PubChem CID60787151
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
SMILESCC1(NC(=O)c2cn[nH]c2)CCS(=O)(=O)C1
InChIInChI=1S/C9H13N3O3S/c1-9(2-3-16(14,15)6-9)12-8(13)7-4-10-11-5-7/h4-5H,2-3,6H2,1H3,(H,10,11)(H,12,13)
InChIKeyWCPGAARYZCHUKT-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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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylpyrazole-4-carboxamide
CID 35295125
N-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylpyrazole-4-carboxamide
CID 35295132
5-amino-N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
CID 43159516
N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
CID 43533019
N-methyl-N-(thiolan-3-yl)-1H-pyrazole-4-carboxamide
CID 43582039
(1,1-dioxo-1,4-thiazinan-4-yl)-(1H-pyrazol-4-yl)methanone
CID 43582189
N-(2-sulfamoylethyl)-1H-pyrazole-4-carboxamide
CID 43582888
N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide
CID 43615577
N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide
CID 43649066
N-(1,1-dioxothiolan-3-yl)-1-methylpyrazole-4-carboxamide
CID 45147618
N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-4-carboxamide
CID 45147622
1-tert-butyl-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 47266062

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide (CID 60787151) is N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide is CC1(NC(=O)c2cn[nH]c2)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is WCPGAARYZCHUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-9(2-3-16(14,15)6-9)12-8(13)7-4-10-11-5-7/h4-5H,2-3,6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide?
N-(3-methyl-1,1-dioxothiolan-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-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 60787151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).