5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid

C11H13N3O2S — CID 50896486

IUPAC5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1nn(Cc2ccc(C(=O)O)s2)c(C)c1N
InChIInChI=1S/C11H13N3O2S/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5,12H2,1-2H3,(H,15,16)
InChIKeyNOJYTYBMKPSVHQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.89
Rot. Bonds3

About 5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid

5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 50896486) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID50896486
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1nn(Cc2ccc(C(=O)O)s2)c(C)c1N
InChIInChI=1S/C11H13N3O2S/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5,12H2,1-2H3,(H,15,16)
InChIKeyNOJYTYBMKPSVHQ-UHFFFAOYSA-N
XLogP1.89
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid (CID 50896486) is 5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid is Cc1nn(Cc2ccc(C(=O)O)s2)c(C)c1N.
What is the InChIKey of 5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is NOJYTYBMKPSVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-6-10(12)7(2)14(13-6)5-8-3-4-9(17-8)11(15)16/h3-4H,5,12H2,1-2H3,(H,15,16).
What are the key properties of 5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 50896486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).