2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid

C16H18N2O2S — CID 63354529

IUPAC2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCc1cc(C)cc(-n2nc(C3CC3)cc2SCC(=O)O)c1
InChIInChI=1S/C16H18N2O2S/c1-10-5-11(2)7-13(6-10)18-15(21-9-16(19)20)8-14(17-18)12-3-4-12/h5-8,12H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyALCNRUJKPQPHTL-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.54
Rot. Bonds5

About 2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid

2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 63354529) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID63354529
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCc1cc(C)cc(-n2nc(C3CC3)cc2SCC(=O)O)c1
InChIInChI=1S/C16H18N2O2S/c1-10-5-11(2)7-13(6-10)18-15(21-9-16(19)20)8-14(17-18)12-3-4-12/h5-8,12H,3-4,9H2,1-2H3,(H,19,20)
InChIKeyALCNRUJKPQPHTL-UHFFFAOYSA-N
XLogP3.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid
CID 63354531
2-[3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid
CID 63354270
2-[1-(2-bromophenyl)-3-cyclopropylpyrazol-5-yl]sulfanylacetic acid
CID 63354489
2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid
CID 55189279
2-(1-butan-2-yl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid
CID 63354577
2-[3-cyclopropyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-yl]sulfanylacetic acid
CID 63354310
2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
CID 62410277
3-cyclopropyl-1-(2,4-dimethylphenyl)pyrazole-5-carboxylic acid
CID 83731165
2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
CID 114798749
2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid
CID 62409331
2-[1-(3,5-dimethylphenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337210
2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid
CID 62408189

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid (CID 63354529) is 2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid is Cc1cc(C)cc(-n2nc(C3CC3)cc2SCC(=O)O)c1.
What is the InChIKey of 2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is ALCNRUJKPQPHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-5-11(2)7-13(6-10)18-15(21-9-16(19)20)8-14(17-18)12-3-4-12/h5-8,12H,3-4,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid?
2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 302.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 63354529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).