1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide

C19H32N4O4S — CID 46942709

IUPAC1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)NC(=O)C1(C)CCCN(C(=O)c2cc(C)nn2C(C)(C)C)C1
InChIInChI=1S/C19H32N4O4S/c1-7-11-28(26,27)21-17(25)19(6)9-8-10-22(13-19)16(24)15-12-14(2)20-23(15)18(3,4)5/h12H,7-11,13H2,1-6H3,(H,21,25)
InChIKeyLDDXHPUNCQLMCR-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.04
Rot. Bonds5

About 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide

1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide (PubChem CID 46942709) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide
PubChem CID46942709
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC Name1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)NC(=O)C1(C)CCCN(C(=O)c2cc(C)nn2C(C)(C)C)C1
InChIInChI=1S/C19H32N4O4S/c1-7-11-28(26,27)21-17(25)19(6)9-8-10-22(13-19)16(24)15-12-14(2)20-23(15)18(3,4)5/h12H,7-11,13H2,1-6H3,(H,21,25)
InChIKeyLDDXHPUNCQLMCR-UHFFFAOYSA-N
XLogP2.04
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide?
The IUPAC name of 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide (CID 46942709) is 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide is CCCS(=O)(=O)NC(=O)C1(C)CCCN(C(=O)c2cc(C)nn2C(C)(C)C)C1.
What is the InChIKey of 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide?
The InChIKey is LDDXHPUNCQLMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-7-11-28(26,27)21-17(25)19(6)9-8-10-22(13-19)16(24)15-12-14(2)20-23(15)18(3,4)5/h12H,7-11,13H2,1-6H3,(H,21,25).
What are the key properties of 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide?
1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 46942709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).