3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid

C11H12N2O2S — CID 63798219

IUPAC3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1ccsc1C(=O)O
InChIInChI=1S/C11H12N2O2S/c1-6-9(7(2)13(3)12-6)8-4-5-16-10(8)11(14)15/h4-5H,1-3H3,(H,14,15)
InChIKeyRVRFTAISMVAQNY-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.46
Rot. Bonds2

About 3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid

3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid (PubChem CID 63798219) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid
PubChem CID63798219
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1ccsc1C(=O)O
InChIInChI=1S/C11H12N2O2S/c1-6-9(7(2)13(3)12-6)8-4-5-16-10(8)11(14)15/h4-5H,1-3H3,(H,14,15)
InChIKeyRVRFTAISMVAQNY-UHFFFAOYSA-N
XLogP2.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid (CID 63798219) is 3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid is Cc1nn(C)c(C)c1-c1ccsc1C(=O)O.
What is the InChIKey of 3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid?
The InChIKey is RVRFTAISMVAQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-6-9(7(2)13(3)12-6)8-4-5-16-10(8)11(14)15/h4-5H,1-3H3,(H,14,15).
What are the key properties of 3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid?
3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid has a molecular weight of 236.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,5-trimethylpyrazol-4-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 63798219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).