N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C10H12F3N3O3S — CID 39854597

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H12F3N3O3S/c1-16-7(4-8(15-16)10(11,12)13)9(17)14-6-2-3-20(18,19)5-6/h4,6H,2-3,5H2,1H3,(H,14,17)/t6-/m0/s1
InChIKeyYKOHKCHBJDXNQU-LURJTMIESA-N
MW311.29 g/mol
LogP0.36
Rot. Bonds2

About N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 39854597) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID39854597
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H12F3N3O3S/c1-16-7(4-8(15-16)10(11,12)13)9(17)14-6-2-3-20(18,19)5-6/h4,6H,2-3,5H2,1H3,(H,14,17)/t6-/m0/s1
InChIKeyYKOHKCHBJDXNQU-LURJTMIESA-N
XLogP0.36
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 39854596
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CID 19477474
1-methyl-N-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 156608717
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 96556888
N-(1,1-dioxothiolan-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 56725382
N-(1,1-dioxothiolan-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 45147569
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 94550055
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640729
N-(1,1-dioxothiolan-3-yl)-6-fluoro-1-methyl-4-oxocinnoline-3-carboxamide
CID 75769165
3-tert-butyl-1-methyl-N-piperidin-4-ylpyrazole-5-carboxamide
CID 119389510
N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 39854597) is N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YKOHKCHBJDXNQU-LURJTMIESA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-16-7(4-8(15-16)10(11,12)13)9(17)14-6-2-3-20(18,19)5-6/h4,6H,2-3,5H2,1H3,(H,14,17)/t6-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 311.29 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 39854597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).