N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide

C15H15F2N3O3S — CID 110390869

IUPACN-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2c(F)cccc2F)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C15H15F2N3O3S/c1-9-7-13(19-20(9)10-5-6-24(22,23)8-10)15(21)18-14-11(16)3-2-4-12(14)17/h2-4,7,10H,5-6,8H2,1H3,(H,18,21)
InChIKeyNYIJOODPINXNTH-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.08
Rot. Bonds3

About N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide

N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide (PubChem CID 110390869) has the molecular formula C15H15F2N3O3S and a molecular weight of 355.37 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
PubChem CID110390869
Molecular FormulaC15H15F2N3O3S
Molecular Weight355.37 g/mol
Exact Mass355.08
IUPAC NameN-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2c(F)cccc2F)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C15H15F2N3O3S/c1-9-7-13(19-20(9)10-5-6-24(22,23)8-10)15(21)18-14-11(16)3-2-4-12(14)17/h2-4,7,10H,5-6,8H2,1H3,(H,18,21)
InChIKeyNYIJOODPINXNTH-UHFFFAOYSA-N
XLogP2.08
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 110390740
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390775
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide
CID 110390778
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylphenyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662492
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753733
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110390732
N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997404
1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997394
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
N-(2,6-difluorophenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109678
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 21008479

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide (CID 110390869) is N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2c(F)cccc2F)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide?
The InChIKey is NYIJOODPINXNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3S/c1-9-7-13(19-20(9)10-5-6-24(22,23)8-10)15(21)18-14-11(16)3-2-4-12(14)17/h2-4,7,10H,5-6,8H2,1H3,(H,18,21).
What are the key properties of N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide?
N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide has a molecular weight of 355.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110390869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).