2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid

C16H20N2O2S — CID 62409140

IUPAC2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
SMILESCc1ccc(C)c(-n2nc(C(C)C)cc2SCC(=O)O)c1
InChIInChI=1S/C16H20N2O2S/c1-10(2)13-8-15(21-9-16(19)20)18(17-13)14-7-11(3)5-6-12(14)4/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyMCLBRWCQYCRSDU-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.79
Rot. Bonds5

About 2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid

2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid (PubChem CID 62409140) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
PubChem CID62409140
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
SMILESCc1ccc(C)c(-n2nc(C(C)C)cc2SCC(=O)O)c1
InChIInChI=1S/C16H20N2O2S/c1-10(2)13-8-15(21-9-16(19)20)18(17-13)14-7-11(3)5-6-12(14)4/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyMCLBRWCQYCRSDU-UHFFFAOYSA-N
XLogP3.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid (CID 62409140) is 2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid is Cc1ccc(C)c(-n2nc(C(C)C)cc2SCC(=O)O)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
The InChIKey is MCLBRWCQYCRSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10(2)13-8-15(21-9-16(19)20)18(17-13)14-7-11(3)5-6-12(14)4/h5-8,10H,9H2,1-4H3,(H,19,20).
What are the key properties of 2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid has a molecular weight of 304.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62409140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).