3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid

C14H16N2O2S — CID 66136010

IUPAC3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H16N2O2S/c1-11(7-14(17)18)19-10-12-8-15-16(9-12)13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,17,18)
InChIKeyTUJGZOFRSDAKFN-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.97
Rot. Bonds6

About 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid

3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid (PubChem CID 66136010) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid
PubChem CID66136010
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H16N2O2S/c1-11(7-14(17)18)19-10-12-8-15-16(9-12)13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,17,18)
InChIKeyTUJGZOFRSDAKFN-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol
CID 113244502
2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 64915312
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 43332175
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]butanamide;hydrochloride
CID 119699560
3-amino-N-[2-(1-phenylpyrazol-4-yl)ethyl]butanamide
CID 119700606
(2R)-2-amino-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 79012304
3-(ethylamino)-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 62838193
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
1-[(2R)-1-hydroxypropan-2-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94029140
N-[(1S)-1-cyclopropylethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 52528125
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
3-(methylamino)-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 65236429

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid (CID 66136010) is 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid?
The InChIKey is TUJGZOFRSDAKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-11(7-14(17)18)19-10-12-8-15-16(9-12)13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,17,18).
What are the key properties of 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid?
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66136010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).