ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate

C14H16N2O3S — CID 116629973

IUPACethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSc1ccc(O)cc1
InChIInChI=1S/C14H16N2O3S/c1-3-19-14(18)12-8-15-16(2)13(12)9-20-11-6-4-10(17)5-7-11/h4-8,17H,3,9H2,1-2H3
InChIKeyHSUTWKDCCFZFPA-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.59
Rot. Bonds5

About ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116629973) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
PubChem CID116629973
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSc1ccc(O)cc1
InChIInChI=1S/C14H16N2O3S/c1-3-19-14(18)12-8-15-16(2)13(12)9-20-11-6-4-10(17)5-7-11/h4-8,17H,3,9H2,1-2H3
InChIKeyHSUTWKDCCFZFPA-UHFFFAOYSA-N
XLogP2.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
CID 116629915
ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate
CID 107779086
ethyl 5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630019
ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630100
ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate
CID 116630037
ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 103288026
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704
ethyl 5-[(4-iodophenoxy)methyl]-1-methylpyrazole-4-carboxylate
CID 116629673
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
ethyl 1-methyl-5-(pyridin-3-yloxymethyl)pyrazole-4-carboxylate
CID 116629743
ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
CID 116632493

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate (CID 116629973) is ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CSc1ccc(O)cc1.
What is the InChIKey of ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is HSUTWKDCCFZFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-19-14(18)12-8-15-16(2)13(12)9-20-11-6-4-10(17)5-7-11/h4-8,17H,3,9H2,1-2H3.
What are the key properties of ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116629973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).