4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid

C15H18N2O3S — CID 64777067

IUPAC4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid
SMILESCCC(C)n1ccc(CS(=O)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H18N2O3S/c1-3-11(2)17-9-8-13(16-17)10-21(20)14-6-4-12(5-7-14)15(18)19/h4-9,11H,3,10H2,1-2H3,(H,18,19)
InChIKeyNGZKWVAWFNCHFN-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.86
Rot. Bonds6

About 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid

4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid (PubChem CID 64777067) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid
PubChem CID64777067
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid
SMILESCCC(C)n1ccc(CS(=O)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C15H18N2O3S/c1-3-11(2)17-9-8-13(16-17)10-21(20)14-6-4-12(5-7-14)15(18)19/h4-9,11H,3,10H2,1-2H3,(H,18,19)
InChIKeyNGZKWVAWFNCHFN-UHFFFAOYSA-N
XLogP2.86
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]furan-2-carboxylic acid
CID 64777263
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
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
2-[4-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazin-1-yl]propanoic acid
CID 64785581
1-(1-butan-2-ylpyrazol-3-yl)-4,4-dimethylpentan-3-one
CID 64783810
1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 103453597
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114975624
1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
CID 64776983
2-amino-3-(1-butan-2-ylpyrazol-3-yl)propanamide
CID 64991110
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-ethoxyphenyl)ethanone
CID 114975551

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid?
The IUPAC name of 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid (CID 64777067) is 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid?
The canonical SMILES for 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid is CCC(C)n1ccc(CS(=O)c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid?
The InChIKey is NGZKWVAWFNCHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-11(2)17-9-8-13(16-17)10-21(20)14-6-4-12(5-7-14)15(18)19/h4-9,11H,3,10H2,1-2H3,(H,18,19).
What are the key properties of 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid?
4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butan-2-ylpyrazol-3-yl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 64777067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).