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

C15H18N2O2S — CID 62127557

IUPAC2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESCCn1cc(CSC(Cc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C15H18N2O2S/c1-2-17-10-13(9-16-17)11-20-14(15(18)19)8-12-6-4-3-5-7-12/h3-7,9-10,14H,2,8,11H2,1H3,(H,18,19)
InChIKeyDASCFAUALUHQFZ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.83
Rot. Bonds7

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

2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 62127557) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID62127557
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESCCn1cc(CSC(Cc2ccccc2)C(=O)O)cn1
InChIInChI=1S/C15H18N2O2S/c1-2-17-10-13(9-16-17)11-20-14(15(18)19)8-12-6-4-3-5-7-12/h3-7,9-10,14H,2,8,11H2,1H3,(H,18,19)
InChIKeyDASCFAUALUHQFZ-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid (CID 62127557) is 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid is CCn1cc(CSC(Cc2ccccc2)C(=O)O)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is DASCFAUALUHQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-2-17-10-13(9-16-17)11-20-14(15(18)19)8-12-6-4-3-5-7-12/h3-7,9-10,14H,2,8,11H2,1H3,(H,18,19).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 290.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 62127557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).