1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide

C15H17N3O3S — CID 110390785

IUPAC1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O3S/c1-11-9-14(15(19)16-12-5-3-2-4-6-12)17-18(11)13-7-8-22(20,21)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,16,19)
InChIKeyUKFJWYXTHBTHFY-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.80
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide (PubChem CID 110390785) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
PubChem CID110390785
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2)nn1C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O3S/c1-11-9-14(15(19)16-12-5-3-2-4-6-12)17-18(11)13-7-8-22(20,21)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,16,19)
InChIKeyUKFJWYXTHBTHFY-UHFFFAOYSA-N
XLogP1.80
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390869
1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997394
1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-3-carboxamide
CID 51662538
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997403
N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390775
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 110390740
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylphenyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662492
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753733
N-(4-tert-butylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341959
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341961
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide
CID 110390778

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide (CID 110390785) is 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccccc2)nn1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide?
The InChIKey is UKFJWYXTHBTHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-11-9-14(15(19)16-12-5-3-2-4-6-12)17-18(11)13-7-8-22(20,21)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,16,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 110390785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).