4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline

C23H21FN4O — CID 167035594

IUPAC4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline
SMILESC=C(Nc1ccc(OCC)cc1)c1cc2nccc(-c3ccc(F)c(C)c3)n2n1
InChIInChI=1S/C23H21FN4O/c1-4-29-19-8-6-18(7-9-19)26-16(3)21-14-23-25-12-11-22(28(23)27-21)17-5-10-20(24)15(2)13-17/h5-14,26H,3-4H2,1-2H3
InChIKeyAAOKRBUOCDZDLJ-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.33
Rot. Bonds6

About 4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline

4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline (PubChem CID 167035594) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline
PubChem CID167035594
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline
SMILESC=C(Nc1ccc(OCC)cc1)c1cc2nccc(-c3ccc(F)c(C)c3)n2n1
InChIInChI=1S/C23H21FN4O/c1-4-29-19-8-6-18(7-9-19)26-16(3)21-14-23-25-12-11-22(28(23)27-21)17-5-10-20(24)15(2)13-17/h5-14,26H,3-4H2,1-2H3
InChIKeyAAOKRBUOCDZDLJ-UHFFFAOYSA-N
XLogP5.33
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-chloro-2-fluorophenyl)-N-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400875
7-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200521
1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one
CID 163264234
1-[7-(2,3-dihydro-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidin-2-yl]propan-1-one;1-ethoxy-4-methylbenzene
CID 163264809
ethyl 2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]acetate
CID 163264240
ethyl 7-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200618
5-(3,4-difluoroanilino)-N-(4-ethoxyphenyl)pyridine-2-carboxamide
CID 109200045
N-(5-chloro-2-methylphenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 50751519
7-(4-fluorophenyl)-N-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4865193
1-[7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]prop-2-yn-1-one;ethane;molecular hydrogen
CID 163264979
N-(3-chloro-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 50751543
1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
CID 23904984

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline?
The IUPAC name of 4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline (CID 167035594) is 4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline?
The canonical SMILES for 4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline is C=C(Nc1ccc(OCC)cc1)c1cc2nccc(-c3ccc(F)c(C)c3)n2n1.
What is the InChIKey of 4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline?
The InChIKey is AAOKRBUOCDZDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-4-29-19-8-6-18(7-9-19)26-16(3)21-14-23-25-12-11-22(28(23)27-21)17-5-10-20(24)15(2)13-17/h5-14,26H,3-4H2,1-2H3.
What are the key properties of 4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline?
4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline has a molecular weight of 388.45 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]ethenyl]aniline is sourced from PubChem (CID 167035594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).