methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate

C15H18N2O2S — CID 115460948

IUPACmethyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1cc(C)nn1C
InChIInChI=1S/C15H18N2O2S/c1-11-8-14(17(2)16-11)20-10-13-7-5-4-6-12(13)9-15(18)19-3/h4-8H,9-10H2,1-3H3
InChIKeyDGVPLMXHBQJWQP-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.74
Rot. Bonds5

About methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate

methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate (PubChem CID 115460948) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate
PubChem CID115460948
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSc1cc(C)nn1C
InChIInChI=1S/C15H18N2O2S/c1-11-8-14(17(2)16-11)20-10-13-7-5-4-6-12(13)9-15(18)19-3/h4-8H,9-10H2,1-3H3
InChIKeyDGVPLMXHBQJWQP-UHFFFAOYSA-N
XLogP2.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate (CID 115460948) is methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate is COC(=O)Cc1ccccc1CSc1cc(C)nn1C.
What is the InChIKey of methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate?
The InChIKey is DGVPLMXHBQJWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-11-8-14(17(2)16-11)20-10-13-7-5-4-6-12(13)9-15(18)19-3/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate?
methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate has a molecular weight of 290.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]phenyl]acetate is sourced from PubChem (CID 115460948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).