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

C18H17FN4O4 — CID 67540360

IUPAC3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)c1cnn2c(Nc3ccc(C)c(F)c3)c(C(=O)OC)cnc12
InChIInChI=1S/C18H17FN4O4/c1-4-27-18(25)13-9-21-23-15(13)20-8-12(17(24)26-3)16(23)22-11-6-5-10(2)14(19)7-11/h5-9,22H,4H2,1-3H3
InChIKeyVTUYNBUGRIUSJA-UHFFFAOYSA-N
MW372.36 g/mol
LogP2.88
Rot. Bonds5

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

3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate (PubChem CID 67540360) has the molecular formula C18H17FN4O4 and a molecular weight of 372.36 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
PubChem CID67540360
Molecular FormulaC18H17FN4O4
Molecular Weight372.36 g/mol
Exact Mass372.12
IUPAC Name3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)c1cnn2c(Nc3ccc(C)c(F)c3)c(C(=O)OC)cnc12
InChIInChI=1S/C18H17FN4O4/c1-4-27-18(25)13-9-21-23-15(13)20-8-12(17(24)26-3)16(23)22-11-6-5-10(2)14(19)7-11/h5-9,22H,4H2,1-3H3
InChIKeyVTUYNBUGRIUSJA-UHFFFAOYSA-N
XLogP2.88
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540411
ethyl 4-(3-fluoro-4-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063486
ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate
CID 115544518
ethyl 6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67540771
methyl 2-amino-5-(3-fluoro-4-methylanilino)benzoate
CID 61306389
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-(2-fluoro-3-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67539869
ethyl 3-(tert-butylsulfamoyl)-7-(2,5-dichloroanilino)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 71179019
ethyl 6-acetyl-7-[(E)-2-(dimethylamino)ethenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 14690582
ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
CID 135441508
4-O-ethyl 2-O,5-O-dimethyl pyridine-2,4,5-tricarboxylate
CID 23171065
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-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate (CID 67540360) is 3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate is CCOC(=O)c1cnn2c(Nc3ccc(C)c(F)c3)c(C(=O)OC)cnc12.
What is the InChIKey of 3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate?
The InChIKey is VTUYNBUGRIUSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4/c1-4-27-18(25)13-9-21-23-15(13)20-8-12(17(24)26-3)16(23)22-11-6-5-10(2)14(19)7-11/h5-9,22H,4H2,1-3H3.
What are the key properties of 3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 7-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate has a molecular weight of 372.36 g/mol, XLogP of 2.88, 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-(3-fluoro-4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate is sourced from PubChem (CID 67540360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).