1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid

C15H12N2O2S — CID 82378437

IUPAC1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccs2)nn1Cc1ccccc1
InChIInChI=1S/C15H12N2O2S/c18-15(19)13-9-12(14-7-4-8-20-14)16-17(13)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)
InChIKeyMMRZIBCHEKQHOL-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.36
Rot. Bonds4

About 1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid

1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid (PubChem CID 82378437) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid
PubChem CID82378437
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccs2)nn1Cc1ccccc1
InChIInChI=1S/C15H12N2O2S/c18-15(19)13-9-12(14-7-4-8-20-14)16-17(13)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)
InChIKeyMMRZIBCHEKQHOL-UHFFFAOYSA-N
XLogP3.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid
CID 121211052
N-[(2-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 20886591
N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-2-phenylacetamide
CID 121169714
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
N-[(4-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 20886604
1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid
CID 141254456
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
CID 141465546
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7249590
(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
CID 4587521
1-(chloromethyl)-5-propan-2-yl-3-thiophen-2-ylpyrazole
CID 121211921
2-[(3,4-dichlorophenyl)methyl]-6-thiophen-2-ylpyridazin-3-one
CID 7659601
N-(3,3-diphenylpropyl)-1-methyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4274947

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid (CID 82378437) is 1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cccs2)nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid?
The InChIKey is MMRZIBCHEKQHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-15(19)13-9-12(14-7-4-8-20-14)16-17(13)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19).
What are the key properties of 1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid?
1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82378437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).