ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate

C13H16N2O3S — CID 107779086

IUPACethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSc1ccoc1C
InChIInChI=1S/C13H16N2O3S/c1-4-17-13(16)10-7-14-15(3)11(10)8-19-12-5-6-18-9(12)2/h5-7H,4,8H2,1-3H3
InChIKeyPNULEJDMFSVPDL-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.79
Rot. Bonds5

About ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate (PubChem CID 107779086) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate
PubChem CID107779086
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSc1ccoc1C
InChIInChI=1S/C13H16N2O3S/c1-4-17-13(16)10-7-14-15(3)11(10)8-19-12-5-6-18-9(12)2/h5-7H,4,8H2,1-3H3
InChIKeyPNULEJDMFSVPDL-UHFFFAOYSA-N
XLogP2.79
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[(2-amino-5-methylphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630100
ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116629973
ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
CID 116629915
ethyl 5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630019
ethyl 1-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]pyrazole-4-carboxylate
CID 116630037
ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 103288026
ethyl 1-methyl-5-[(1-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylate
CID 116630796
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
CID 116632493
ethyl 5-[[cyclopropyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631754
ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate
CID 107753290
ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate (CID 107779086) is ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CSc1ccoc1C.
What is the InChIKey of ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate?
The InChIKey is PNULEJDMFSVPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-4-17-13(16)10-7-14-15(3)11(10)8-19-12-5-6-18-9(12)2/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 107779086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).