N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide

C19H23N3O3S — CID 51124307

IUPACN-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide
SMILESC=CCN(C(=O)c1cnn(-c2ccccc2C)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H23N3O3S/c1-4-10-21(16-9-11-26(24,25)13-16)19(23)17-12-20-22(15(17)3)18-8-6-5-7-14(18)2/h4-8,12,16H,1,9-11,13H2,2-3H3
InChIKeyQLNGWIUVKOMQNB-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.30
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide (PubChem CID 51124307) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide
PubChem CID51124307
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide
SMILESC=CCN(C(=O)c1cnn(-c2ccccc2C)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H23N3O3S/c1-4-10-21(16-9-11-26(24,25)13-16)19(23)17-12-20-22(15(17)3)18-8-6-5-7-14(18)2/h4-8,12,16H,1,9-11,13H2,2-3H3
InChIKeyQLNGWIUVKOMQNB-UHFFFAOYSA-N
XLogP2.30
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-methyl-N-prop-2-enylpyrazole-4-carboxamide
CID 60560535
N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 134026366
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
5-methyl-1-(2-methylphenyl)-N-piperidin-4-yl-N-propylpyrazole-4-carboxamide;hydrochloride
CID 119823592
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 99939004
5-methyl-1-(2-methylphenyl)-N-propyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119530361
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide
CID 131933758
1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 125153525
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-N-prop-2-enylindole-2-carboxamide
CID 94668550
N-cyclopentyl-5-methyl-1-(2-methylphenyl)-N-propan-2-ylpyrazole-4-carboxamide
CID 56516891
N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 97099488
N-(1,1-dioxothiolan-3-yl)-1-phenyl-N-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 60560818

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide (CID 51124307) is N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide is C=CCN(C(=O)c1cnn(-c2ccccc2C)c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide?
The InChIKey is QLNGWIUVKOMQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-4-10-21(16-9-11-26(24,25)13-16)19(23)17-12-20-22(15(17)3)18-8-6-5-7-14(18)2/h4-8,12,16H,1,9-11,13H2,2-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 2.30, 5 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)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide is sourced from PubChem (CID 51124307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).