N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide

C16H18FN3O3S — CID 110411925

IUPACN-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nn1-c1ccccc1F
InChIInChI=1S/C16H18FN3O3S/c1-11-9-14(18-20(11)15-6-4-3-5-13(15)17)16(21)19(2)12-7-8-24(22,23)10-12/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyOUPFWPXJLFXNLI-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.58
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide (PubChem CID 110411925) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
PubChem CID110411925
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nn1-c1ccccc1F
InChIInChI=1S/C16H18FN3O3S/c1-11-9-14(18-20(11)15-6-4-3-5-13(15)17)16(21)19(2)12-7-8-24(22,23)10-12/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyOUPFWPXJLFXNLI-UHFFFAOYSA-N
XLogP1.58
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
CID 109369564
1-(2-fluorophenyl)-N,6-dimethyl-N-(4-methylcyclohexyl)-4-oxopyridazine-3-carboxamide
CID 47014577
2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331502
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 112830628
N-(1,1-dioxothiolan-3-yl)-5-(2-fluoroanilino)-N-methylpyridine-2-carboxamide
CID 109193246
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-1-(3-methylphenyl)pyrazole-3-carboxamide
CID 110372840
2-(2,3-dihydroindol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331479
N-[(3R)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)-N-methylpyrazole-3-carboxamide
CID 38832867
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377498
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 25377512
5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide
CID 50753795
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109372579

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide (CID 110411925) is N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)N(C)C2CCS(=O)(=O)C2)nn1-c1ccccc1F.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide?
The InChIKey is OUPFWPXJLFXNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-11-9-14(18-20(11)15-6-4-3-5-13(15)17)16(21)19(2)12-7-8-24(22,23)10-12/h3-6,9,12H,7-8,10H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 1.58, 3 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)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 110411925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).