2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid

C14H16N2O2S — CID 54918860

IUPAC2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESCn1cc(CSC(Cc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C14H16N2O2S/c1-16-9-12(8-15-16)10-19-13(14(17)18)7-11-5-3-2-4-6-11/h2-6,8-9,13H,7,10H2,1H3,(H,17,18)
InChIKeyHNALVPSAFDNTEQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.35
Rot. Bonds6

About 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid

2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 54918860) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID54918860
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESCn1cc(CSC(Cc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C14H16N2O2S/c1-16-9-12(8-15-16)10-19-13(14(17)18)7-11-5-3-2-4-6-11/h2-6,8-9,13H,7,10H2,1H3,(H,17,18)
InChIKeyHNALVPSAFDNTEQ-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 62127557
2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 107041021
2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid
CID 61199623
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
3-[(1-methylpyrazol-4-yl)methylsulfanyl]butan-2-ol
CID 103705727
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
2-amino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119834031
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220
2-amino-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropanamide
CID 119863717
1-hydroxy-3-(1-methylpyrazol-4-yl)-1-phenylpropan-2-one
CID 103458024

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid (CID 54918860) is 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid is Cn1cc(CSC(Cc2ccccc2)C(=O)O)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is HNALVPSAFDNTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-16-9-12(8-15-16)10-19-13(14(17)18)7-11-5-3-2-4-6-11/h2-6,8-9,13H,7,10H2,1H3,(H,17,18).
What are the key properties of 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 54918860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).