3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide

C11H16ClN3O3S — CID 56725947

IUPAC3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
SMILESCC(Cn1cc(Cl)cn1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H16ClN3O3S/c1-8(5-15-6-9(12)4-13-15)11(16)14-10-2-3-19(17,18)7-10/h4,6,8,10H,2-3,5,7H2,1H3,(H,14,16)
InChIKeyHDESSUVVRQEBFX-UHFFFAOYSA-N
MW305.79 g/mol
LogP0.48
Rot. Bonds4

About 3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide

3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide (PubChem CID 56725947) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
PubChem CID56725947
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Name3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
SMILESCC(Cn1cc(Cl)cn1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H16ClN3O3S/c1-8(5-15-6-9(12)4-13-15)11(16)14-10-2-3-19(17,18)7-10/h4,6,8,10H,2-3,5,7H2,1H3,(H,14,16)
InChIKeyHDESSUVVRQEBFX-UHFFFAOYSA-N
XLogP0.48
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(4-chloropyrazol-1-yl)-2-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 51392006
1-(1,1-dioxothiolan-3-yl)-3-[1-(2-methylpropyl)pyrazol-4-yl]urea
CID 154739659
3-(4-chlorophenyl)-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-methylpropanamide
CID 110615275
1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 51272859
3-(4-chloropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methylpropanamide
CID 19570569
2-[[(1R)-1-(4-chlorophenyl)-2-methylpropyl]amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 51929396
2-(4-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 51073679
1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
CID 27710840
(2R)-3-(4-chloropyrazol-1-yl)-2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 39891762
(2S)-2-(2,6-dichlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 95282350
2-(1,3-dimethylpyrazolo[4,3-c]pyrazol-5-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 56686271
(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
CID 45495943

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide (CID 56725947) is 3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide is CC(Cn1cc(Cl)cn1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide?
The InChIKey is HDESSUVVRQEBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3S/c1-8(5-15-6-9(12)4-13-15)11(16)14-10-2-3-19(17,18)7-10/h4,6,8,10H,2-3,5,7H2,1H3,(H,14,16).
What are the key properties of 3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide?
3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide has a molecular weight of 305.79 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide is sourced from PubChem (CID 56725947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).