N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide

C19H22FN3O3S — CID 166415448

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cn(-c2cccc(F)c2)nc1C)CC1CCS(=O)(=O)C1
InChIInChI=1S/C19H22FN3O3S/c1-3-19(24)22(10-15-7-8-27(25,26)13-15)11-16-12-23(21-14(16)2)18-6-4-5-17(20)9-18/h3-6,9,12,15H,1,7-8,10-11,13H2,2H3
InChIKeyBXDCXBZSCSIRDH-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.27
Rot. Bonds6

About N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide

N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide (PubChem CID 166415448) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide
PubChem CID166415448
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1cn(-c2cccc(F)c2)nc1C)CC1CCS(=O)(=O)C1
InChIInChI=1S/C19H22FN3O3S/c1-3-19(24)22(10-15-7-8-27(25,26)13-15)11-16-12-23(21-14(16)2)18-6-4-5-17(20)9-18/h3-6,9,12,15H,1,7-8,10-11,13H2,2H3
InChIKeyBXDCXBZSCSIRDH-UHFFFAOYSA-N
XLogP2.27
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide (CID 166415448) is N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide is C=CC(=O)N(Cc1cn(-c2cccc(F)c2)nc1C)CC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide?
The InChIKey is BXDCXBZSCSIRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-3-19(24)22(10-15-7-8-27(25,26)13-15)11-16-12-23(21-14(16)2)18-6-4-5-17(20)9-18/h3-6,9,12,15H,1,7-8,10-11,13H2,2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide?
N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide has a molecular weight of 391.47 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-N-[[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 166415448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).