ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate

C11H11ClN4O2S — CID 81498331

IUPACethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Cl)nc(SC)n2)c1
InChIInChI=1S/C11H11ClN4O2S/c1-3-18-10(17)7-5-13-16(6-7)9-4-8(12)14-11(15-9)19-2/h4-6H,3H2,1-2H3
InChIKeyICVMESJBEUBYFO-UHFFFAOYSA-N
MW298.76 g/mol
LogP2.21
Rot. Bonds4

About ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate

ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate (PubChem CID 81498331) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate
PubChem CID81498331
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Nameethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Cl)nc(SC)n2)c1
InChIInChI=1S/C11H11ClN4O2S/c1-3-18-10(17)7-5-13-16(6-7)9-4-8(12)14-11(15-9)19-2/h4-6H,3H2,1-2H3
InChIKeyICVMESJBEUBYFO-UHFFFAOYSA-N
XLogP2.21
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxylate
CID 81494839
ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate
CID 114070657
ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate
CID 81497796
ethyl 1-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate
CID 102919264
1-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carboxamide
CID 80867917
ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
CID 81499001
6-chloro-2-(4-ethoxycarbonylpyrazol-1-yl)pyridine-3-carboxylic acid
CID 81497583
ethyl 1-[2-amino-6-(propylamino)pyrimidin-4-yl]pyrazole-4-carboxylate
CID 81494171
ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
CID 115555196
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
ethyl 1-(6-amino-5-chloropyrimidin-4-yl)pyrazole-4-carboxylate
CID 114049975

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate (CID 81498331) is ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(Cl)nc(SC)n2)c1.
What is the InChIKey of ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is ICVMESJBEUBYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-3-18-10(17)7-5-13-16(6-7)9-4-8(12)14-11(15-9)19-2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate?
ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 298.76 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 81498331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).