N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide

C18H22FN3O4S — CID 134026366

IUPACN-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
SMILESCOCCN(C(=O)c1cnn(-c2ccccc2F)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22FN3O4S/c1-13-15(11-20-22(13)17-6-4-3-5-16(17)19)18(23)21(8-9-26-2)14-7-10-27(24,25)12-14/h3-6,11,14H,7-10,12H2,1-2H3
InChIKeyBXVGWLYPMCTTIH-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.60
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide (PubChem CID 134026366) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
PubChem CID134026366
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
SMILESCOCCN(C(=O)c1cnn(-c2ccccc2F)c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H22FN3O4S/c1-13-15(11-20-22(13)17-6-4-3-5-16(17)19)18(23)21(8-9-26-2)14-7-10-27(24,25)12-14/h3-6,11,14H,7-10,12H2,1-2H3
InChIKeyBXVGWLYPMCTTIH-UHFFFAOYSA-N
XLogP1.60
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide
CID 51124307
2-[[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189252
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-methyl-N-prop-2-enylpyrazole-4-carboxamide
CID 60560535
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide
CID 134041188
N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 97099488
2-[cyclopropyl-[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]propanoic acid
CID 119202793
1-(1,1-dioxothiolan-3-yl)-3-[(E)-2-(2-fluorophenyl)ethenyl]-1-(2-methoxyethyl)urea
CID 108904394
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
CID 110411925
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
1-(2-fluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 109399843

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide (CID 134026366) is N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide is COCCN(C(=O)c1cnn(-c2ccccc2F)c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is BXVGWLYPMCTTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-13-15(11-20-22(13)17-6-4-3-5-16(17)19)18(23)21(8-9-26-2)14-7-10-27(24,25)12-14/h3-6,11,14H,7-10,12H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134026366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).