2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid

C17H17N3O2S — CID 53212716

IUPAC2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1ccccc1-n1ncc(CSCC(=O)O)c1-n1cccc1
InChIInChI=1S/C17H17N3O2S/c1-13-6-2-3-7-15(13)20-17(19-8-4-5-9-19)14(10-18-20)11-23-12-16(21)22/h2-10H,11-12H2,1H3,(H,21,22)
InChIKeyYJNAJZAJXGLLGF-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.29
Rot. Bonds6

About 2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid

2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid (PubChem CID 53212716) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid
PubChem CID53212716
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1ccccc1-n1ncc(CSCC(=O)O)c1-n1cccc1
InChIInChI=1S/C17H17N3O2S/c1-13-6-2-3-7-15(13)20-17(19-8-4-5-9-19)14(10-18-20)11-23-12-16(21)22/h2-10H,11-12H2,1H3,(H,21,22)
InChIKeyYJNAJZAJXGLLGF-UHFFFAOYSA-N
XLogP3.29
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid (CID 53212716) is 2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid is Cc1ccccc1-n1ncc(CSCC(=O)O)c1-n1cccc1.
What is the InChIKey of 2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid?
The InChIKey is YJNAJZAJXGLLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-13-6-2-3-7-15(13)20-17(19-8-4-5-9-19)14(10-18-20)11-23-12-16(21)22/h2-10H,11-12H2,1H3,(H,21,22).
What are the key properties of 2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid?
2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid has a molecular weight of 327.41 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 53212716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).