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

C14H17N3O3S2 — CID 94819834

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccs2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O3S2/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/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyZQWLWYDXRMYFIA-NSHDSACASA-N
MW339.44 g/mol
LogP1.54
Rot. Bonds4

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

1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide (PubChem CID 94819834) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
PubChem CID94819834
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccs2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O3S2/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/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyZQWLWYDXRMYFIA-NSHDSACASA-N
XLogP1.54
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide (CID 94819834) is 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide is Cc1c(C(=O)NCc2cccs2)cnn1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is ZQWLWYDXRMYFIA-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O3S2/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/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,15,18)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 1.54, 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-(thiophen-2-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 94819834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).