N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C16H19N3O3S — CID 97016106

IUPACN-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H19N3O3S/c20-16(8-14-6-7-23(21,22)12-14)18-15-9-17-19(11-15)10-13-4-2-1-3-5-13/h1-5,9,11,14H,6-8,10,12H2,(H,18,20)/t14-/m0/s1
InChIKeyUTFQVBLVAZLKGQ-AWEZNQCLSA-N
MW333.41 g/mol
LogP1.69
Rot. Bonds5

About N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 97016106) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID97016106
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(C[C@@H]1CCS(=O)(=O)C1)Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H19N3O3S/c20-16(8-14-6-7-23(21,22)12-14)18-15-9-17-19(11-15)10-13-4-2-1-3-5-13/h1-5,9,11,14H,6-8,10,12H2,(H,18,20)/t14-/m0/s1
InChIKeyUTFQVBLVAZLKGQ-AWEZNQCLSA-N
XLogP1.69
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
CID 94006503
N-(1-benzylpyrazol-4-yl)-2-[(1S,2R)-2-hydroxycyclopentyl]acetamide
CID 138048170
N-(1-benzylpyrazol-4-yl)-3-chloropropanamide
CID 54867188
1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
CID 27710840
N-(1-benzylpyrazol-4-yl)-2-(4-chloropyrazol-1-yl)acetamide
CID 19397538
N-(1-benzylpyrazol-4-yl)-2-thiomorpholin-3-ylacetamide
CID 119937384
N-(1-benzylpyrazol-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014209
N-(2-benzylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408989
1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide
CID 47031666
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 86991683
N-(1-benzylpyrazol-4-yl)-2-(propan-2-ylamino)acetamide
CID 60945148
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 97016106) is N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is UTFQVBLVAZLKGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-16(8-14-6-7-23(21,22)12-14)18-15-9-17-19(11-15)10-13-4-2-1-3-5-13/h1-5,9,11,14H,6-8,10,12H2,(H,18,20)/t14-/m0/s1.
What are the key properties of N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 333.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 97016106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).