4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid

C12H15N3O3S — CID 43241773

IUPAC4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid
SMILESCc1nn(C)c2sc(C(=O)NCCCC(=O)O)cc12
InChIInChI=1S/C12H15N3O3S/c1-7-8-6-9(19-12(8)15(2)14-7)11(18)13-5-3-4-10(16)17/h6H,3-5H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyLETMHHVRQYWNNH-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.54
Rot. Bonds5

About 4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid

4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid (PubChem CID 43241773) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid
PubChem CID43241773
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid
SMILESCc1nn(C)c2sc(C(=O)NCCCC(=O)O)cc12
InChIInChI=1S/C12H15N3O3S/c1-7-8-6-9(19-12(8)15(2)14-7)11(18)13-5-3-4-10(16)17/h6H,3-5H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyLETMHHVRQYWNNH-UHFFFAOYSA-N
XLogP1.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 60706910
7-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptanoic acid
CID 119227274
1,3-dimethyl-N-(2-phenylethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 51309233
1,3-dimethyl-N-(2-phenoxyethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 51304942
N,1,3-trimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 60708571
N-[2-(cyclohexen-1-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 17457035
3-methyl-N-[7-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]heptyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 3134145
N-[2-(1H-imidazol-2-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 115649621
1,3-dimethyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 120829599
2-[2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoylamino]acetic acid
CID 119171583
2-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]-2-ethylbutanoic acid
CID 79813521
N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51305037

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid (CID 43241773) is 4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid is Cc1nn(C)c2sc(C(=O)NCCCC(=O)O)cc12.
What is the InChIKey of 4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid?
The InChIKey is LETMHHVRQYWNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7-8-6-9(19-12(8)15(2)14-7)11(18)13-5-3-4-10(16)17/h6H,3-5H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid?
4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid has a molecular weight of 281.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43241773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).