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

C14H16N2O2S — CID 64915312

IUPAC2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(CSCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-11(14(17)18)9-19-10-12-7-15-16(8-12)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyOCURHLUAVRTVRJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.83
Rot. Bonds6

About 2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid

2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 64915312) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID64915312
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(CSCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-11(14(17)18)9-19-10-12-7-15-16(8-12)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18)
InChIKeyOCURHLUAVRTVRJ-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-phenylpyrazol-4-yl)methylsulfanyl]butanoic acid
CID 66136010
2-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-ol
CID 113244502
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propan-1-amine
CID 66217830
(2R)-2-amino-3-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 79012304
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
2-[(1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631537
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
2-cyclopropyl-2-methyl-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 83148012
2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid
CID 62820285

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid (CID 64915312) is 2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid is CC(CSCc1cnn(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is OCURHLUAVRTVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-11(14(17)18)9-19-10-12-7-15-16(8-12)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid?
2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 64915312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).