2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide

C19H21FN4O3S — CID 56541078

IUPAC2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
SMILESC#CCN(CC(=O)Nc1cc(C)nn1-c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21FN4O3S/c1-3-9-23(17-8-10-28(26,27)13-17)12-19(25)21-18-11-14(2)22-24(18)16-6-4-15(20)5-7-16/h1,4-7,11,17H,8-10,12-13H2,2H3,(H,21,25)
InChIKeyCPEAVSQBYKPCIT-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.38
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide

2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 56541078) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
PubChem CID56541078
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
SMILESC#CCN(CC(=O)Nc1cc(C)nn1-c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21FN4O3S/c1-3-9-23(17-8-10-28(26,27)13-17)12-19(25)21-18-11-14(2)22-24(18)16-6-4-15(20)5-7-16/h1,4-7,11,17H,8-10,12-13H2,2H3,(H,21,25)
InChIKeyCPEAVSQBYKPCIT-UHFFFAOYSA-N
XLogP1.38
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide;hydrochloride
CID 119680128
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-(2-iodophenyl)acetamide
CID 56540953
N-[4-(diethylsulfamoyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]acetamide
CID 56541246
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
CID 111110017
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 24664958
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736719
1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908993
7-amino-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]heptanamide;hydrochloride
CID 119680110
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methylbutanamide
CID 45153613
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 41162093
2-[[(3S)-1,1-dioxothiolan-3-yl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)acetamide
CID 25479249
tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 60512696

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide (CID 56541078) is 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide is C#CCN(CC(=O)Nc1cc(C)nn1-c1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
The InChIKey is CPEAVSQBYKPCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-3-9-23(17-8-10-28(26,27)13-17)12-19(25)21-18-11-14(2)22-24(18)16-6-4-15(20)5-7-16/h1,4-7,11,17H,8-10,12-13H2,2H3,(H,21,25).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 404.47 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 56541078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).