4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

C14H11FN2O2S — CID 60872719

IUPAC4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cnn(Cc2c(C(=O)O)sc3cccc(F)c23)c1
InChIInChI=1S/C14H11FN2O2S/c1-8-5-16-17(6-8)7-9-12-10(15)3-2-4-11(12)20-13(9)14(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyNBRSMQTWFQPYTN-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.29
Rot. Bonds3

About 4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 60872719) has the molecular formula C14H11FN2O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID60872719
Molecular FormulaC14H11FN2O2S
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESCc1cnn(Cc2c(C(=O)O)sc3cccc(F)c23)c1
InChIInChI=1S/C14H11FN2O2S/c1-8-5-16-17(6-8)7-9-12-10(15)3-2-4-11(12)20-13(9)14(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyNBRSMQTWFQPYTN-UHFFFAOYSA-N
XLogP3.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (CID 60872719) is 4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is Cc1cnn(Cc2c(C(=O)O)sc3cccc(F)c23)c1.
What is the InChIKey of 4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is NBRSMQTWFQPYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S/c1-8-5-16-17(6-8)7-9-12-10(15)3-2-4-11(12)20-13(9)14(18)19/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 60872719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).