4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid

C13H16N2O2S — CID 79997584

IUPAC4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid
SMILESCCCn1ncc(-c2sc(C(=O)O)cc2C)c1C
InChIInChI=1S/C13H16N2O2S/c1-4-5-15-9(3)10(7-14-15)12-8(2)6-11(18-12)13(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyHKAUTYPIMTXDTA-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.34
Rot. Bonds4

About 4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid

4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid (PubChem CID 79997584) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid
PubChem CID79997584
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid
SMILESCCCn1ncc(-c2sc(C(=O)O)cc2C)c1C
InChIInChI=1S/C13H16N2O2S/c1-4-5-15-9(3)10(7-14-15)12-8(2)6-11(18-12)13(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyHKAUTYPIMTXDTA-UHFFFAOYSA-N
XLogP3.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid (CID 79997584) is 4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid is CCCn1ncc(-c2sc(C(=O)O)cc2C)c1C.
What is the InChIKey of 4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid?
The InChIKey is HKAUTYPIMTXDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-4-5-15-9(3)10(7-14-15)12-8(2)6-11(18-12)13(16)17/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid?
4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(5-methyl-1-propylpyrazol-4-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 79997584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).