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

C19H22N4O5S — CID 166412424

IUPACN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)Nc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C19H22N4O5S/c1-4-17(25)20-13-5-6-16(24)15(9-13)19(26)21-18-11(2)22-23(12(18)3)14-7-8-29(27,28)10-14/h4-6,9,14,24H,1,7-8,10H2,2-3H3,(H,20,25)(H,21,26)
InChIKeyDMMWGZFFKFWYQJ-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.94
Rot. Bonds5

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

N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide (PubChem CID 166412424) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
PubChem CID166412424
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC NameN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)Nc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C19H22N4O5S/c1-4-17(25)20-13-5-6-16(24)15(9-13)19(26)21-18-11(2)22-23(12(18)3)14-7-8-29(27,28)10-14/h4-6,9,14,24H,1,7-8,10H2,2-3H3,(H,20,25)(H,21,26)
InChIKeyDMMWGZFFKFWYQJ-UHFFFAOYSA-N
XLogP1.94
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-[(prop-2-enoylamino)methyl]benzamide
CID 166422230
N-(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412462
1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide
CID 166404937
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-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 51599562
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide
CID 99977007
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383720
6-cyclopropyl-N-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42917513
6-cyclopropyl-N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46809415
N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383689

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide (CID 166412424) is N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)Nc2c(C)nn(C3CCS(=O)(=O)C3)c2C)c1.
What is the InChIKey of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The InChIKey is DMMWGZFFKFWYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-4-17(25)20-13-5-6-16(24)15(9-13)19(26)21-18-11(2)22-23(12(18)3)14-7-8-29(27,28)10-14/h4-6,9,14,24H,1,7-8,10H2,2-3H3,(H,20,25)(H,21,26).
What are the key properties of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide has a molecular weight of 418.48 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-hydroxy-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).