1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide

C16H19N3O3S — CID 94006503

IUPAC1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H19N3O3S/c20-16(17-8-14-6-7-23(21,22)12-14)15-9-18-19(11-15)10-13-4-2-1-3-5-13/h1-5,9,11,14H,6-8,10,12H2,(H,17,20)/t14-/m0/s1
InChIKeyCAIKNZLLRYTEAX-AWEZNQCLSA-N
MW333.41 g/mol
LogP1.10
Rot. Bonds5

About 1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide

1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide (PubChem CID 94006503) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
PubChem CID94006503
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H19N3O3S/c20-16(17-8-14-6-7-23(21,22)12-14)15-9-18-19(11-15)10-13-4-2-1-3-5-13/h1-5,9,11,14H,6-8,10,12H2,(H,17,20)/t14-/m0/s1
InChIKeyCAIKNZLLRYTEAX-AWEZNQCLSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
CID 27710840
1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide
CID 47031666
N-(1-benzylpyrazol-4-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 97016106
1-benzylpyrazole-4-carbohydrazide
CID 83386286
1-benzyl-N-cyclohexylpyrazole-4-carboxamide
CID 40710526
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 51272859
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylmethoxypyridine-4-carboxamide
CID 60566835
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94067419
1-[[(1-benzylpyrazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544737
3-[(1-benzylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 75498105
1-benzyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119501619

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide (CID 94006503) is 1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide is O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is CAIKNZLLRYTEAX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-16(17-8-14-6-7-23(21,22)12-14)15-9-18-19(11-15)10-13-4-2-1-3-5-13/h1-5,9,11,14H,6-8,10,12H2,(H,17,20)/t14-/m0/s1.
What are the key properties of 1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide?
1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 94006503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).