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

C15H17N3O3S — CID 96556888

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O3S/c1-18-14(9-13(17-18)11-5-3-2-4-6-11)15(19)16-12-7-8-22(20,21)10-12/h2-6,9,12H,7-8,10H2,1H3,(H,16,19)/t12-/m1/s1
InChIKeyDCVAYOGNHYCMER-GFCCVEGCSA-N
MW319.39 g/mol
LogP1.00
Rot. Bonds3

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

N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide (PubChem CID 96556888) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
PubChem CID96556888
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O3S/c1-18-14(9-13(17-18)11-5-3-2-4-6-11)15(19)16-12-7-8-22(20,21)10-12/h2-6,9,12H,7-8,10H2,1H3,(H,16,19)/t12-/m1/s1
InChIKeyDCVAYOGNHYCMER-GFCCVEGCSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 39854597
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 39854596
3-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-1-phenylpyrazole-5-carboxamide
CID 27710537
cis-(1S,2R)-2-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 146109119
N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110332099
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-(1,1-dioxothiolan-3-yl)-2-methyl-5-oxo-4-phenyl-1,2-oxazole-3-carboxamide
CID 110680868
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-5-phenylthiophene-2-carboxamide
CID 125418912
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640729
N-(1,1-dioxothiolan-3-yl)pyrazolo[1,5-a]pyridine-2-carboxamide
CID 46287275
N-(1,1-dioxothiolan-3-yl)-1,7-dimethylindole-2-carboxamide
CID 110852739

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide (CID 96556888) is N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide is Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The InChIKey is DCVAYOGNHYCMER-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-18-14(9-13(17-18)11-5-3-2-4-6-11)15(19)16-12-7-8-22(20,21)10-12/h2-6,9,12H,7-8,10H2,1H3,(H,16,19)/t12-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 96556888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).