1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide

C12H20N4O3S — CID 47165617

IUPAC1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NCCCn1cccn1
InChIInChI=1S/C12H20N4O3S/c1-20(18,19)16-10-2-5-11(16)12(17)13-6-3-8-15-9-4-7-14-15/h4,7,9,11H,2-3,5-6,8,10H2,1H3,(H,13,17)
InChIKeyMGBZVDOEAPWBFU-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.19
Rot. Bonds6

About 1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide

1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide (PubChem CID 47165617) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide
PubChem CID47165617
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NCCCn1cccn1
InChIInChI=1S/C12H20N4O3S/c1-20(18,19)16-10-2-5-11(16)12(17)13-6-3-8-15-9-4-7-14-15/h4,7,9,11H,2-3,5-6,8,10H2,1H3,(H,13,17)
InChIKeyMGBZVDOEAPWBFU-UHFFFAOYSA-N
XLogP-0.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide (CID 47165617) is 1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide is CS(=O)(=O)N1CCCC1C(=O)NCCCn1cccn1.
What is the InChIKey of 1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is MGBZVDOEAPWBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-20(18,19)16-10-2-5-11(16)12(17)13-6-3-8-15-9-4-7-14-15/h4,7,9,11H,2-3,5-6,8,10H2,1H3,(H,13,17).
What are the key properties of 1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide?
1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 300.38 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 47165617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).