1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid

C13H10N2O2S — CID 63737907

IUPAC1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2csc3ccccc23)c1
InChIInChI=1S/C13H10N2O2S/c16-13(17)9-5-14-15(6-9)7-10-8-18-12-4-2-1-3-11(10)12/h1-6,8H,7H2,(H,16,17)
InChIKeyDBMUHLMOOQCYBR-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.84
Rot. Bonds3

About 1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid

1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid (PubChem CID 63737907) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid
PubChem CID63737907
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2csc3ccccc23)c1
InChIInChI=1S/C13H10N2O2S/c16-13(17)9-5-14-15(6-9)7-10-8-18-12-4-2-1-3-11(10)12/h1-6,8H,7H2,(H,16,17)
InChIKeyDBMUHLMOOQCYBR-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79103440
1-benzothiophen-3-yl-(1-ethylpyrazol-4-yl)methanone
CID 114964476
1-benzothiophen-3-yl-(1-propylpyrazol-4-yl)methanone
CID 114963887
1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
CID 43565278
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164
1-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 43565330
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 17434577
1-[3-(benzylamino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19622542
1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127895
1-[(4-iodophenyl)methyl]pyrazole-4-carboxylic acid
CID 65477016
1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 43565358
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid (CID 63737907) is 1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2csc3ccccc23)c1.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is DBMUHLMOOQCYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c16-13(17)9-5-14-15(6-9)7-10-8-18-12-4-2-1-3-11(10)12/h1-6,8H,7H2,(H,16,17).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid?
1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 63737907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).