ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate

C12H14N4O2S — CID 116629915

IUPACethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSc1ncccn1
InChIInChI=1S/C12H14N4O2S/c1-3-18-11(17)9-7-15-16(2)10(9)8-19-12-13-5-4-6-14-12/h4-7H,3,8H2,1-2H3
InChIKeyQIRYQRMPHODYJW-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.68
Rot. Bonds5

About ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate

ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate (PubChem CID 116629915) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
PubChem CID116629915
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Nameethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CSc1ncccn1
InChIInChI=1S/C12H14N4O2S/c1-3-18-11(17)9-7-15-16(2)10(9)8-19-12-13-5-4-6-14-12/h4-7H,3,8H2,1-2H3
InChIKeyQIRYQRMPHODYJW-UHFFFAOYSA-N
XLogP1.68
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(4-hydroxyphenyl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116629973
ethyl 5-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 116630019
ethyl 1-methyl-5-[(2-methylfuran-3-yl)sulfanylmethyl]pyrazole-4-carboxylate
CID 107779086
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 1-methyl-5-(pyridin-3-yloxymethyl)pyrazole-4-carboxylate
CID 116629743
ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 103288026
ethyl 1-methyl-5-[(2-methylimidazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630147
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695
ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631467
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate (CID 116629915) is ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CSc1ncccn1.
What is the InChIKey of ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate?
The InChIKey is QIRYQRMPHODYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-18-11(17)9-7-15-16(2)10(9)8-19-12-13-5-4-6-14-12/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate?
ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate has a molecular weight of 278.34 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(pyrimidin-2-ylsulfanylmethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 116629915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).