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

C18H30N4O4S — CID 46948643

IUPAC1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide
SMILESCCCS(=O)(=O)NC(=O)C1(C)CCN(C(=O)c2cc(C)nn2C(C)(C)C)C1
InChIInChI=1S/C18H30N4O4S/c1-7-10-27(25,26)20-16(24)18(6)8-9-21(12-18)15(23)14-11-13(2)19-22(14)17(3,4)5/h11H,7-10,12H2,1-6H3,(H,20,24)
InChIKeyOSUKHQCJYTYWAU-UHFFFAOYSA-N
MW398.53 g/mol
LogP1.65
Rot. Bonds5

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

1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide (PubChem CID 46948643) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide
PubChem CID46948643
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Name1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide
SMILESCCCS(=O)(=O)NC(=O)C1(C)CCN(C(=O)c2cc(C)nn2C(C)(C)C)C1
InChIInChI=1S/C18H30N4O4S/c1-7-10-27(25,26)20-16(24)18(6)8-9-21(12-18)15(23)14-11-13(2)19-22(14)17(3,4)5/h11H,7-10,12H2,1-6H3,(H,20,24)
InChIKeyOSUKHQCJYTYWAU-UHFFFAOYSA-N
XLogP1.65
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpiperidine-3-carboxamide
CID 46943199
1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpiperidine-3-carboxamide
CID 46943688
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide
CID 49789376
1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide
CID 49789662
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-cyclopropylsulfonyl-3-methylpiperidine-3-carboxamide
CID 49795550
1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide
CID 46943725
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide
CID 49789943
1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide
CID 46942709
1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide
CID 46943644
1-(1-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide
CID 49778210
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-3-methyl-N-propylsulfonylpiperidine-3-carboxamide
CID 49778528
1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide
CID 49778764

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide (CID 46948643) is 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide is CCCS(=O)(=O)NC(=O)C1(C)CCN(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-propylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is OSUKHQCJYTYWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-7-10-27(25,26)20-16(24)18(6)8-9-21(12-18)15(23)14-11-13(2)19-22(14)17(3,4)5/h11H,7-10,12H2,1-6H3,(H,20,24).
What are the key properties of 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide?
1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-3-methyl-N-propylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 1.65, 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-propylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 46948643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).