ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate

C15H18N2O3S — CID 63834938

IUPACethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate
SMILESCCOC(=O)CSc1c(CO)c(C)nn1-c1ccccc1
InChIInChI=1S/C15H18N2O3S/c1-3-20-14(19)10-21-15-13(9-18)11(2)16-17(15)12-7-5-4-6-8-12/h4-8,18H,3,9-10H2,1-2H3
InChIKeyVHUSTWXLVDAKRL-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.33
Rot. Bonds6

About ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate

ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate (PubChem CID 63834938) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate
PubChem CID63834938
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Nameethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate
SMILESCCOC(=O)CSc1c(CO)c(C)nn1-c1ccccc1
InChIInChI=1S/C15H18N2O3S/c1-3-20-14(19)10-21-15-13(9-18)11(2)16-17(15)12-7-5-4-6-8-12/h4-8,18H,3,9-10H2,1-2H3
InChIKeyVHUSTWXLVDAKRL-UHFFFAOYSA-N
XLogP2.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-ethylsulfanyl-3-methyl-1-phenylpyrazol-4-yl)methanol
CID 63814567
(3-methyl-1-phenyl-5-propylsulfanylpyrazol-4-yl)methanol
CID 15252513
ethyl 2-(7-methyl-5-phenylpyrazolo[5,4-e][1,2,4]triazin-3-yl)sulfanylacetate
CID 13290921
3-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylbutan-2-ol
CID 107772346
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
[2-(dimethylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944764
ethyl 1-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 8628629
[5-[ethyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]methanol
CID 43263588
ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylamino]-3-oxopropanoate
CID 46261291
[2-(azepan-1-yl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628662
N-[(3-methyl-5-methylsulfanyl-1-phenylpyrazol-4-yl)methyl]ethanamine
CID 63813577
(2-morpholin-4-yl-2-oxoethyl) 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate (CID 63834938) is ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate is CCOC(=O)CSc1c(CO)c(C)nn1-c1ccccc1.
What is the InChIKey of ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate?
The InChIKey is VHUSTWXLVDAKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-20-14(19)10-21-15-13(9-18)11(2)16-17(15)12-7-5-4-6-8-12/h4-8,18H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate?
ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate has a molecular weight of 306.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(hydroxymethyl)-3-methyl-1-phenylpyrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 63834938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).