ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate

C29H50N4O3S — CID 70496973

IUPACethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCOc1c2nc(SC)nc(C(=O)OCC)c2nn1C
InChIInChI=1S/C29H50N4O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36-27-25-24(32-33(27)3)26(28(34)35-6-2)31-29(30-25)37-4/h5-23H2,1-4H3
InChIKeyWESZYKQKIUWGBF-UHFFFAOYSA-N
MW534.81 g/mol
LogP8.29
Rot. Bonds22

About ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate

ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate (PubChem CID 70496973) has the molecular formula C29H50N4O3S and a molecular weight of 534.81 g/mol. Its IUPAC name is ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate
PubChem CID70496973
Molecular FormulaC29H50N4O3S
Molecular Weight534.81 g/mol
Exact Mass534.36
IUPAC Nameethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCOc1c2nc(SC)nc(C(=O)OCC)c2nn1C
InChIInChI=1S/C29H50N4O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36-27-25-24(32-33(27)3)26(28(34)35-6-2)31-29(30-25)37-4/h5-23H2,1-4H3
InChIKeyWESZYKQKIUWGBF-UHFFFAOYSA-N
XLogP8.29
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

ethyl 3-dec-9-enoxy-2-methyl-5-methylsulfanylpyrazolo[4,3-d]pyrimidine-7-carboxylate
CID 70482703
ethyl 3-(2-methyl-3-octoxypyrazolo[4,3-d]pyrimidin-7-yl)sulfanylbutanoate
CID 70482857
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
5-hexoxy-1,3-dimethylpyrazol-4-amine
CID 43554474
ethyl 1-(2-hydroxyethyl)-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate
CID 67975481
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
3-heptoxy-6-methylpyridine-2-carboxylic acid
CID 79156653
ethyl 4-amino-1-pentylpyrazole-3-carboxylate
CID 107344874
3-hexoxy-6-methylpyridine-2-carboxylic acid
CID 79156664
ethyl 2-methylsulfanyl-6-pyrrolidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 132597856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate (CID 70496973) is ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate is CCCCCCCCCCCCCCCCCCCOc1c2nc(SC)nc(C(=O)OCC)c2nn1C.
What is the InChIKey of ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate?
The InChIKey is WESZYKQKIUWGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N4O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36-27-25-24(32-33(27)3)26(28(34)35-6-2)31-29(30-25)37-4/h5-23H2,1-4H3.
What are the key properties of ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate?
ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate has a molecular weight of 534.81 g/mol, XLogP of 8.29, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-methylsulfanyl-3-nonadecoxypyrazolo[4,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 70496973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).