3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid

C16H21N3O4S — CID 119209745

IUPAC3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCc1nn(C)c2sc(C(=O)N(CCC(=O)O)CC3CCCO3)cc12
InChIInChI=1S/C16H21N3O4S/c1-10-12-8-13(24-16(12)18(2)17-10)15(22)19(6-5-14(20)21)9-11-4-3-7-23-11/h8,11H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyZPAXBTNXACIPMW-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.04
Rot. Bonds6

About 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid

3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 119209745) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID119209745
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCc1nn(C)c2sc(C(=O)N(CCC(=O)O)CC3CCCO3)cc12
InChIInChI=1S/C16H21N3O4S/c1-10-12-8-13(24-16(12)18(2)17-10)15(22)19(6-5-14(20)21)9-11-4-3-7-23-11/h8,11H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyZPAXBTNXACIPMW-UHFFFAOYSA-N
XLogP2.04
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic 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

N,N-bis(2-hydroxyethyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 61233617
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
3-[(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209794
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[(2,5-dimethylfuran-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 4104784
2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-prop-2-enylamino]acetic acid
CID 79264269
3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154089
3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 126783011
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382
3-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209798
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719
3-methyl-N-(oxolan-2-ylmethyl)-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 3173530

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid (CID 119209745) is 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid is Cc1nn(C)c2sc(C(=O)N(CCC(=O)O)CC3CCCO3)cc12.
What is the InChIKey of 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is ZPAXBTNXACIPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-10-12-8-13(24-16(12)18(2)17-10)15(22)19(6-5-14(20)21)9-11-4-3-7-23-11/h8,11H,3-7,9H2,1-2H3,(H,20,21).
What are the key properties of 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 351.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 119209745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).