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

C13H14N2O2S — CID 43332175

IUPAC3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H14N2O2S/c16-13(17)6-7-18-10-11-8-14-15(9-11)12-4-2-1-3-5-12/h1-5,8-9H,6-7,10H2,(H,16,17)
InChIKeyWFXZOOJINWLNNQ-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.58
Rot. Bonds6

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

3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 43332175) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID43332175
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H14N2O2S/c16-13(17)6-7-18-10-11-8-14-15(9-11)12-4-2-1-3-5-12/h1-5,8-9H,6-7,10H2,(H,16,17)
InChIKeyWFXZOOJINWLNNQ-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-amine
CID 66217830
2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 64915312
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid
CID 66136010
4-amino-5-(1-phenylpyrazol-4-yl)pentanoic acid
CID 62961516
2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242498
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18288048
2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol
CID 113244502
3-[1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 83894149
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276875

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid (CID 43332175) is 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid is O=C(O)CCSCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is WFXZOOJINWLNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-13(17)6-7-18-10-11-8-14-15(9-11)12-4-2-1-3-5-12/h1-5,8-9H,6-7,10H2,(H,16,17).
What are the key properties of 3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid?
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.58, 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]propanoic acid is sourced from PubChem (CID 43332175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).