3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C17H29N3O3S — CID 51238418

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H29N3O3S/c1-12(2)10-20-14(4)16(13(3)18-20)6-7-17(21)19(5)15-8-9-24(22,23)11-15/h12,15H,6-11H2,1-5H3
InChIKeyHNNPVWCKHIEGFR-UHFFFAOYSA-N
MW355.50 g/mol
LogP1.73
Rot. Bonds6

About 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 51238418) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID51238418
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H29N3O3S/c1-12(2)10-20-14(4)16(13(3)18-20)6-7-17(21)19(5)15-8-9-24(22,23)11-15/h12,15H,6-11H2,1-5H3
InChIKeyHNNPVWCKHIEGFR-UHFFFAOYSA-N
XLogP1.73
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 51238418) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is HNNPVWCKHIEGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-12(2)10-20-14(4)16(13(3)18-20)6-7-17(21)19(5)15-8-9-24(22,23)11-15/h12,15H,6-11H2,1-5H3.
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 355.50 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 51238418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).