3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate

C18H18N4O4 — CID 67540411

IUPAC3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)c1cnn2c(Nc3ccc(C)cc3)c(C(=O)OC)cnc12
InChIInChI=1S/C18H18N4O4/c1-4-26-18(24)14-10-20-22-15(14)19-9-13(17(23)25-3)16(22)21-12-7-5-11(2)6-8-12/h5-10,21H,4H2,1-3H3
InChIKeyDQDDMAFZNPMDDN-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.74
Rot. Bonds5

About 3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate (PubChem CID 67540411) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
PubChem CID67540411
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)c1cnn2c(Nc3ccc(C)cc3)c(C(=O)OC)cnc12
InChIInChI=1S/C18H18N4O4/c1-4-26-18(24)14-10-20-22-15(14)19-9-13(17(23)25-3)16(22)21-12-7-5-11(2)6-8-12/h5-10,21H,4H2,1-3H3
InChIKeyDQDDMAFZNPMDDN-UHFFFAOYSA-N
XLogP2.74
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540360
ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67540771
7-(2-chloro-4-methylanilino)-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
CID 89346586
ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
CID 135441508
ethyl 6-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-7-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67541174
ethyl 7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 12766264
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
ethyl 3,7-dichloropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 131526354
ethyl 6-acetyl-7-[(E)-2-(dimethylamino)ethenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 14690582
ethyl 5-(4-methylanilino)pyridine-2-carboxylate
CID 155674301
ethyl 4-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)amino]-2-methylpyrimidine-5-carboxylate
CID 108775876
ethyl 7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4777079

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate (CID 67540411) is 3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate is CCOC(=O)c1cnn2c(Nc3ccc(C)cc3)c(C(=O)OC)cnc12.
What is the InChIKey of 3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate?
The InChIKey is DQDDMAFZNPMDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-4-26-18(24)14-10-20-22-15(14)19-9-13(17(23)25-3)16(22)21-12-7-5-11(2)6-8-12/h5-10,21H,4H2,1-3H3.
What are the key properties of 3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate has a molecular weight of 354.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate is sourced from PubChem (CID 67540411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).