1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide

C18H28N4O4S — CID 46943725

IUPAC1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide
SMILESCc1cc(C(=O)N2CCC(C)(C(=O)NS(=O)(=O)C3CC3)C2)n(C(C)(C)C)n1
InChIInChI=1S/C18H28N4O4S/c1-12-10-14(22(19-12)17(2,3)4)15(23)21-9-8-18(5,11-21)16(24)20-27(25,26)13-6-7-13/h10,13H,6-9,11H2,1-5H3,(H,20,24)
InChIKeyJXVVHSIODLJZDV-UHFFFAOYSA-N
MW396.51 g/mol
LogP1.41
Rot. Bonds4

About 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide

1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide (PubChem CID 46943725) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide
PubChem CID46943725
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide
SMILESCc1cc(C(=O)N2CCC(C)(C(=O)NS(=O)(=O)C3CC3)C2)n(C(C)(C)C)n1
InChIInChI=1S/C18H28N4O4S/c1-12-10-14(22(19-12)17(2,3)4)15(23)21-9-8-18(5,11-21)16(24)20-27(25,26)13-6-7-13/h10,13H,6-9,11H2,1-5H3,(H,20,24)
InChIKeyJXVVHSIODLJZDV-UHFFFAOYSA-N
XLogP1.41
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.41
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)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide (CID 46943725) is 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide is Cc1cc(C(=O)N2CCC(C)(C(=O)NS(=O)(=O)C3CC3)C2)n(C(C)(C)C)n1.
What is the InChIKey of 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide?
The InChIKey is JXVVHSIODLJZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-12-10-14(22(19-12)17(2,3)4)15(23)21-9-8-18(5,11-21)16(24)20-27(25,26)13-6-7-13/h10,13H,6-9,11H2,1-5H3,(H,20,24).
What are the key properties of 1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide?
1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 1.41, 4 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)-N-cyclopropylsulfonyl-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 46943725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).