3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide

C17H19F2N3O3S — CID 55607818

IUPAC3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCc2ccc(F)c(F)c2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H19F2N3O3S/c1-11-8-16(22(21-11)13-6-7-26(24,25)10-13)20-17(23)5-3-12-2-4-14(18)15(19)9-12/h2,4,8-9,13H,3,5-7,10H2,1H3,(H,20,23)
InChIKeyAIUXGFIKGOMCHC-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.40
Rot. Bonds5

About 3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide

3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide (PubChem CID 55607818) has the molecular formula C17H19F2N3O3S and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
PubChem CID55607818
Molecular FormulaC17H19F2N3O3S
Molecular Weight383.42 g/mol
Exact Mass383.11
IUPAC Name3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCc2ccc(F)c(F)c2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H19F2N3O3S/c1-11-8-16(22(21-11)13-6-7-26(24,25)10-13)20-17(23)5-3-12-2-4-14(18)15(19)9-12/h2,4,8-9,13H,3,5-7,10H2,1H3,(H,20,23)
InChIKeyAIUXGFIKGOMCHC-UHFFFAOYSA-N
XLogP2.40
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide (CID 55607818) is 3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide is Cc1cc(NC(=O)CCc2ccc(F)c(F)c2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
The InChIKey is AIUXGFIKGOMCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3S/c1-11-8-16(22(21-11)13-6-7-26(24,25)10-13)20-17(23)5-3-12-2-4-14(18)15(19)9-12/h2,4,8-9,13H,3,5-7,10H2,1H3,(H,20,23).
What are the key properties of 3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide?
3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide has a molecular weight of 383.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]propanamide is sourced from PubChem (CID 55607818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).