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

C20H36N4O3S — CID 46456141

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)CCc2c(C)nn(CC(C)C)c2C)CC1
InChIInChI=1S/C20H36N4O3S/c1-6-13-28(26,27)23-11-9-18(10-12-23)21-20(25)8-7-19-16(4)22-24(17(19)5)14-15(2)3/h15,18H,6-14H2,1-5H3,(H,21,25)
InChIKeyYZFZROJDQATHNQ-UHFFFAOYSA-N
MW412.60 g/mol
LogP2.41
Rot. Bonds9

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

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide (PubChem CID 46456141) has the molecular formula C20H36N4O3S and a molecular weight of 412.60 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide
PubChem CID46456141
Molecular FormulaC20H36N4O3S
Molecular Weight412.60 g/mol
Exact Mass412.25
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)CCc2c(C)nn(CC(C)C)c2C)CC1
InChIInChI=1S/C20H36N4O3S/c1-6-13-28(26,27)23-11-9-18(10-12-23)21-20(25)8-7-19-16(4)22-24(17(19)5)14-15(2)3/h15,18H,6-14H2,1-5H3,(H,21,25)
InChIKeyYZFZROJDQATHNQ-UHFFFAOYSA-N
XLogP2.41
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 52.41
H-Bond Donors ≤ 51
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-propylsulfonylpiperidin-4-yl)propanamide?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide (CID 46456141) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide is CCCS(=O)(=O)N1CCC(NC(=O)CCc2c(C)nn(CC(C)C)c2C)CC1.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide?
The InChIKey is YZFZROJDQATHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3S/c1-6-13-28(26,27)23-11-9-18(10-12-23)21-20(25)8-7-19-16(4)22-24(17(19)5)14-15(2)3/h15,18H,6-14H2,1-5H3,(H,21,25).
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-propylsulfonylpiperidin-4-yl)propanamide has a molecular weight of 412.60 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 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-propylsulfonylpiperidin-4-yl)propanamide is sourced from PubChem (CID 46456141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).