ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate

C13H14N2O2S — CID 118479880

IUPACethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C13H14N2O2S/c1-2-17-13(16)9-18-12-8-11(14-15-12)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,15)
InChIKeySRSLROJDAFPEKV-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate

ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate (PubChem CID 118479880) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate
PubChem CID118479880
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Nameethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C13H14N2O2S/c1-2-17-13(16)9-18-12-8-11(14-15-12)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,15)
InChIKeySRSLROJDAFPEKV-UHFFFAOYSA-N
XLogP2.73
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate
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1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid
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ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
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ethyl 2-[(4-chloro-2-pyridinyl)sulfanyl]acetate
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ethyl 2-(2-ethylphenyl)sulfanylacetate
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ethyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate
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ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate (CID 118479880) is ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate?
The InChIKey is SRSLROJDAFPEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-17-13(16)9-18-12-8-11(14-15-12)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,14,15).
What are the key properties of ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate has a molecular weight of 262.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 118479880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).