1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide

C14H21N3O4S — CID 94237851

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2CCCO2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O4S/c1-10-13(14(18)15-7-12-3-2-5-21-12)8-16-17(10)11-4-6-22(19,20)9-11/h8,11-12H,2-7,9H2,1H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyARHGCGYNYLVKCU-RYUDHWBXSA-N
MW327.41 g/mol
LogP0.46
Rot. Bonds4

About 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 94237851) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
PubChem CID94237851
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2CCCO2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O4S/c1-10-13(14(18)15-7-12-3-2-5-21-12)8-16-17(10)11-4-6-22(19,20)9-11/h8,11-12H,2-7,9H2,1H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyARHGCGYNYLVKCU-RYUDHWBXSA-N
XLogP0.46
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide
CID 97313449
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
1-tert-butyl-5-methyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 42818036
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461738
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
CID 97314724
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111491
5-methyl-1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 42818052
1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461683
1-(4-bromophenyl)-5-methyl-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 46642626
1-cyclopentyl-N-[(5,5-dimethyloxolan-2-yl)methyl]-5-methylpyrazole-4-carboxamide
CID 126793407

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide (CID 94237851) is 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide is Cc1c(C(=O)NC[C@@H]2CCCO2)cnn1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is ARHGCGYNYLVKCU-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-10-13(14(18)15-7-12-3-2-5-21-12)8-16-17(10)11-4-6-22(19,20)9-11/h8,11-12H,2-7,9H2,1H3,(H,15,18)/t11-,12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 94237851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).