2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide

C18H21N3O2S — CID 3749084

IUPAC2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide
SMILESCSCCC(=O)N1CCCN1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H21N3O2S/c1-24-13-10-17(22)20-11-5-12-21(20)18(23)19-16-9-4-7-14-6-2-3-8-15(14)16/h2-4,6-9H,5,10-13H2,1H3,(H,19,23)
InChIKeyUJAIJYZJPNHPBH-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.57
Rot. Bonds4

About 2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide

2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide (PubChem CID 3749084) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide.

Molecular Properties

Compound Name2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide
PubChem CID3749084
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide
SMILESCSCCC(=O)N1CCCN1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C18H21N3O2S/c1-24-13-10-17(22)20-11-5-12-21(20)18(23)19-16-9-4-7-14-6-2-3-8-15(14)16/h2-4,6-9H,5,10-13H2,1H3,(H,19,23)
InChIKeyUJAIJYZJPNHPBH-UHFFFAOYSA-N
XLogP3.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide?
The IUPAC name of 2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide (CID 3749084) is 2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide.
What is the SMILES notation for 2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide?
The canonical SMILES for 2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide is CSCCC(=O)N1CCCN1C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide?
The InChIKey is UJAIJYZJPNHPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-24-13-10-17(22)20-11-5-12-21(20)18(23)19-16-9-4-7-14-6-2-3-8-15(14)16/h2-4,6-9H,5,10-13H2,1H3,(H,19,23).
What are the key properties of 2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide?
2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropanoyl)-N-naphthalen-1-ylpyrazolidine-1-carboxamide is sourced from PubChem (CID 3749084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).