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

C15H17N3O3S — CID 27710840

IUPAC1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H17N3O3S/c19-15(17-14-6-7-22(20,21)11-14)13-8-16-18(10-13)9-12-4-2-1-3-5-12/h1-5,8,10,14H,6-7,9,11H2,(H,17,19)/t14-/m0/s1
InChIKeyTWSQFVJDTFUZHO-AWEZNQCLSA-N
MW319.39 g/mol
LogP0.85
Rot. Bonds4

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

1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide (PubChem CID 27710840) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
PubChem CID27710840
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H17N3O3S/c19-15(17-14-6-7-22(20,21)11-14)13-8-16-18(10-13)9-12-4-2-1-3-5-12/h1-5,8,10,14H,6-7,9,11H2,(H,17,19)/t14-/m0/s1
InChIKeyTWSQFVJDTFUZHO-AWEZNQCLSA-N
XLogP0.85
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide
CID 47031666
1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 51272859
1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
CID 94006503
1-benzyl-N-cyclohexylpyrazole-4-carboxamide
CID 40710526
3-[(1-benzylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 75498105
N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18137645
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
1-benzylpyrazole-4-carbohydrazide
CID 83386286
1-benzyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 86997426
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
N-(1,1-dioxothiolan-3-yl)-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109259509

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide (CID 27710840) is 1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide is O=C(N[C@H]1CCS(=O)(=O)C1)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide?
The InChIKey is TWSQFVJDTFUZHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-15(17-14-6-7-22(20,21)11-14)13-8-16-18(10-13)9-12-4-2-1-3-5-12/h1-5,8,10,14H,6-7,9,11H2,(H,17,19)/t14-/m0/s1.
What are the key properties of 1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide?
1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 0.85, 4 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]pyrazole-4-carboxamide is sourced from PubChem (CID 27710840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).