ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate

C20H30N4O3S — CID 70482703

IUPACethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate
SMILESC=CCCCCCCCCOc1c2nc(SC)nc(C(=O)OCC)c2nn1C
InChIInChI=1S/C20H30N4O3S/c1-5-7-8-9-10-11-12-13-14-27-18-16-15(23-24(18)3)17(19(25)26-6-2)22-20(21-16)28-4/h5H,1,6-14H2,2-4H3
InChIKeyOFNVCABRLIEWQK-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.56
Rot. Bonds13

About ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate

ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate (PubChem CID 70482703) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate
PubChem CID70482703
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Nameethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate
SMILESC=CCCCCCCCCOc1c2nc(SC)nc(C(=O)OCC)c2nn1C
InChIInChI=1S/C20H30N4O3S/c1-5-7-8-9-10-11-12-13-14-27-18-16-15(23-24(18)3)17(19(25)26-6-2)22-20(21-16)28-4/h5H,1,6-14H2,2-4H3
InChIKeyOFNVCABRLIEWQK-UHFFFAOYSA-N
XLogP4.56
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate (CID 70482703) is ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate is C=CCCCCCCCCOc1c2nc(SC)nc(C(=O)OCC)c2nn1C.
What is the InChIKey of ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate?
The InChIKey is OFNVCABRLIEWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-5-7-8-9-10-11-12-13-14-27-18-16-15(23-24(18)3)17(19(25)26-6-2)22-20(21-16)28-4/h5H,1,6-14H2,2-4H3.
What are the key properties of ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate?
ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate has a molecular weight of 406.55 g/mol, XLogP of 4.56, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 70482703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).