3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid

C12H12N2O2S — CID 64778166

IUPAC3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1ccc(C2CC2)n1
InChIInChI=1S/C12H12N2O2S/c15-12(16)11-9(4-6-17-11)7-14-5-3-10(13-14)8-1-2-8/h3-6,8H,1-2,7H2,(H,15,16)
InChIKeyCYKDFRPDCDGRLV-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.57
Rot. Bonds4

About 3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid

3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 64778166) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID64778166
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Cn1ccc(C2CC2)n1
InChIInChI=1S/C12H12N2O2S/c15-12(16)11-9(4-6-17-11)7-14-5-3-10(13-14)8-1-2-8/h3-6,8H,1-2,7H2,(H,15,16)
InChIKeyCYKDFRPDCDGRLV-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid (CID 64778166) is 3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1Cn1ccc(C2CC2)n1.
What is the InChIKey of 3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is CYKDFRPDCDGRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c15-12(16)11-9(4-6-17-11)7-14-5-3-10(13-14)8-1-2-8/h3-6,8H,1-2,7H2,(H,15,16).
What are the key properties of 3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropylpyrazol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 64778166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).