N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide

C20H24N4O4S — CID 166422230

IUPACN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccccc1C(=O)Nc1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C20H24N4O4S/c1-4-18(25)21-11-15-7-5-6-8-17(15)20(26)22-19-13(2)23-24(14(19)3)16-9-10-29(27,28)12-16/h4-8,16H,1,9-12H2,2-3H3,(H,21,25)(H,22,26)
InChIKeyPZPNLYHZCKWLNF-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.91
Rot. Bonds6

About N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide

N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 166422230) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide
PubChem CID166422230
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccccc1C(=O)Nc1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C20H24N4O4S/c1-4-18(25)21-11-15-7-5-6-8-17(15)20(26)22-19-13(2)23-24(14(19)3)16-9-10-29(27,28)12-16/h4-8,16H,1,9-12H2,2-3H3,(H,21,25)(H,22,26)
InChIKeyPZPNLYHZCKWLNF-UHFFFAOYSA-N
XLogP1.91
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412424
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 134710259
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 134707428
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 139000620
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide
CID 99977007
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 110390740
(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184847
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
N-cyclopropyl-2-[[2-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]acetyl]amino]benzamide
CID 40864233
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 134705733
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]prop-2-en-1-amine
CID 43406611
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide (CID 166422230) is N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccccc1C(=O)Nc1c(C)nn(C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is PZPNLYHZCKWLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-4-18(25)21-11-15-7-5-6-8-17(15)20(26)22-19-13(2)23-24(14(19)3)16-9-10-29(27,28)12-16/h4-8,16H,1,9-12H2,2-3H3,(H,21,25)(H,22,26).
What are the key properties of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide?
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 416.50 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 166422230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).