1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid

C15H11FN2O2S — CID 63278513

IUPAC1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(F)c2)nc1-c1cccs1
InChIInChI=1S/C15H11FN2O2S/c16-11-4-1-3-10(7-11)8-18-9-12(15(19)20)14(17-18)13-5-2-6-21-13/h1-7,9H,8H2,(H,19,20)
InChIKeyVQMNSIUVNXHIDY-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.50
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid

1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid (PubChem CID 63278513) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid
PubChem CID63278513
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccc(F)c2)nc1-c1cccs1
InChIInChI=1S/C15H11FN2O2S/c16-11-4-1-3-10(7-11)8-18-9-12(15(19)20)14(17-18)13-5-2-6-21-13/h1-7,9H,8H2,(H,19,20)
InChIKeyVQMNSIUVNXHIDY-UHFFFAOYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid (CID 63278513) is 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2cccc(F)c2)nc1-c1cccs1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
The InChIKey is VQMNSIUVNXHIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c16-11-4-1-3-10(7-11)8-18-9-12(15(19)20)14(17-18)13-5-2-6-21-13/h1-7,9H,8H2,(H,19,20).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid?
1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63278513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).