ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate

C19H18N4O4S — CID 95918707

IUPACethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(SCc3ccc4c(c3)OCO4)ncn2)nc1C
InChIInChI=1S/C19H18N4O4S/c1-3-25-19(24)14-8-23(22-12(14)2)17-7-18(21-10-20-17)28-9-13-4-5-15-16(6-13)27-11-26-15/h4-8,10H,3,9,11H2,1-2H3
InChIKeyHGLLXSRJDUIPBQ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.17
Rot. Bonds6

About ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate

ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate (PubChem CID 95918707) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate
PubChem CID95918707
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Nameethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(SCc3ccc4c(c3)OCO4)ncn2)nc1C
InChIInChI=1S/C19H18N4O4S/c1-3-25-19(24)14-8-23(22-12(14)2)17-7-18(21-10-20-17)28-9-13-4-5-15-16(6-13)27-11-26-15/h4-8,10H,3,9,11H2,1-2H3
InChIKeyHGLLXSRJDUIPBQ-UHFFFAOYSA-N
XLogP3.17
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 584648
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(4-methylpiperidin-1-yl)pyrimidine
CID 95918645
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-6-(3-methylpiperidin-1-yl)pyrimidine
CID 110278168
2-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61300128
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 35763955
6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyridazin-3-amine
CID 121015772
ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
CID 71285314
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9202279
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136788
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
N-(1,3-benzodioxol-5-ylmethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-ethylacetamide
CID 8806585
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate (CID 95918707) is ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cc(SCc3ccc4c(c3)OCO4)ncn2)nc1C.
What is the InChIKey of ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate?
The InChIKey is HGLLXSRJDUIPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-3-25-19(24)14-8-23(22-12(14)2)17-7-18(21-10-20-17)28-9-13-4-5-15-16(6-13)27-11-26-15/h4-8,10H,3,9,11H2,1-2H3.
What are the key properties of ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate?
ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(1,3-benzodioxol-5-ylmethylsulfanyl)pyrimidin-4-yl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 95918707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).