N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide

C17H21N3O3S — CID 71993643

IUPACN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)Nc2ccnn2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H21N3O3S/c1-13-3-2-4-14(11-13)5-6-17(21)19-16-7-9-18-20(16)15-8-10-24(22,23)12-15/h2-4,7,9,11,15H,5-6,8,10,12H2,1H3,(H,19,21)
InChIKeyIKHXQFNAOAMODB-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.12
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide

N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide (PubChem CID 71993643) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide
PubChem CID71993643
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)Nc2ccnn2C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H21N3O3S/c1-13-3-2-4-14(11-13)5-6-17(21)19-16-7-9-18-20(16)15-8-10-24(22,23)12-15/h2-4,7,9,11,15H,5-6,8,10,12H2,1H3,(H,19,21)
InChIKeyIKHXQFNAOAMODB-UHFFFAOYSA-N
XLogP2.12
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide (CID 71993643) is N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=O)Nc2ccnn2C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide?
The InChIKey is IKHXQFNAOAMODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-13-3-2-4-14(11-13)5-6-17(21)19-16-7-9-18-20(16)15-8-10-24(22,23)12-15/h2-4,7,9,11,15H,5-6,8,10,12H2,1H3,(H,19,21).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide?
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide has a molecular weight of 347.44 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 71993643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).