4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid

C14H21N3O3S — CID 120531216

IUPAC4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid
SMILESCc1c(C(=O)NC2(C(=O)O)CCSCC2)cnn1C(C)C
InChIInChI=1S/C14H21N3O3S/c1-9(2)17-10(3)11(8-15-17)12(18)16-14(13(19)20)4-6-21-7-5-14/h8-9H,4-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyQSCJBAVOXLDQDE-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.85
Rot. Bonds4

About 4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid

4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid (PubChem CID 120531216) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid
PubChem CID120531216
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid
SMILESCc1c(C(=O)NC2(C(=O)O)CCSCC2)cnn1C(C)C
InChIInChI=1S/C14H21N3O3S/c1-9(2)17-10(3)11(8-15-17)12(18)16-14(13(19)20)4-6-21-7-5-14/h8-9H,4-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyQSCJBAVOXLDQDE-UHFFFAOYSA-N
XLogP1.85
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120515128
1-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120512739
4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid
CID 120531154
4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid
CID 120531140
4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid
CID 120531228
3-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)thiolane-3-carboxylic acid
CID 103116686
1-[(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530413
1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120538619
3-fluoro-1-(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529696
4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120529970
2-chloro-4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]benzoic acid
CID 120515648
1-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120530906

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid (CID 120531216) is 4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid is Cc1c(C(=O)NC2(C(=O)O)CCSCC2)cnn1C(C)C.
What is the InChIKey of 4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid?
The InChIKey is QSCJBAVOXLDQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9(2)17-10(3)11(8-15-17)12(18)16-14(13(19)20)4-6-21-7-5-14/h8-9H,4-7H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid?
4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).