5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid

C13H16N2O4S — CID 64777263

IUPAC5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid
SMILESCCC(C)n1ccc(CS(=O)c2ccc(C(=O)O)o2)n1
InChIInChI=1S/C13H16N2O4S/c1-3-9(2)15-7-6-10(14-15)8-20(18)12-5-4-11(19-12)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyNMBFXQSSHJEQAF-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.45
Rot. Bonds6

About 5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid

5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid (PubChem CID 64777263) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid
PubChem CID64777263
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid
SMILESCCC(C)n1ccc(CS(=O)c2ccc(C(=O)O)o2)n1
InChIInChI=1S/C13H16N2O4S/c1-3-9(2)15-7-6-10(14-15)8-20(18)12-5-4-11(19-12)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17)
InChIKeyNMBFXQSSHJEQAF-UHFFFAOYSA-N
XLogP2.45
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 64777067
2-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]pyridin-3-amine
CID 64779032
4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]-3-chloroaniline
CID 81181639
5-(2-methylpentylsulfinyl)furan-2-carboxylic acid
CID 63946985
1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421
1-(1-butan-2-ylpyrazol-3-yl)-3-(4-chlorophenyl)propan-2-one
CID 64783913
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid
CID 65477316
2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid
CID 64785581
1-(1-butan-2-ylpyrazol-3-yl)-3-(dimethylamino)propan-2-one
CID 79078118
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
CID 64776983

Frequently Asked Questions

What is the IUPAC name of 5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid (CID 64777263) is 5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid is CCC(C)n1ccc(CS(=O)c2ccc(C(=O)O)o2)n1.
What is the InChIKey of 5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid?
The InChIKey is NMBFXQSSHJEQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-3-9(2)15-7-6-10(14-15)8-20(18)12-5-4-11(19-12)13(16)17/h4-7,9H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid?
5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid is sourced from PubChem (CID 64777263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).