4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline

C24H22N4 — CID 144915900

IUPAC4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline
SMILESC=C/C=C(\c1ccc(C)cc1C)c1cnn2cc(-c3ccc(N)cc3)cnc12
InChIInChI=1S/C24H22N4/c1-4-5-22(21-11-6-16(2)12-17(21)3)23-14-27-28-15-19(13-26-24(23)28)18-7-9-20(25)10-8-18/h4-15H,1,25H2,2-3H3/b22-5+
InChIKeySSBOYKIQADNRBI-RREIPUBJSA-N
MW366.47 g/mol
LogP5.21
Rot. Bonds4

About 4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline

4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline (PubChem CID 144915900) has the molecular formula C24H22N4 and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline.

Molecular Properties

Compound Name4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline
PubChem CID144915900
Molecular FormulaC24H22N4
Molecular Weight366.47 g/mol
Exact Mass366.18
IUPAC Name4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline
SMILESC=C/C=C(\c1ccc(C)cc1C)c1cnn2cc(-c3ccc(N)cc3)cnc12
InChIInChI=1S/C24H22N4/c1-4-5-22(21-11-6-16(2)12-17(21)3)23-14-27-28-15-19(13-26-24(23)28)18-7-9-20(25)10-8-18/h4-15H,1,25H2,2-3H3/b22-5+
InChIKeySSBOYKIQADNRBI-RREIPUBJSA-N
XLogP5.21
TPSA56.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline?
The IUPAC name of 4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline (CID 144915900) is 4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline.
What is the SMILES notation for 4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline?
The canonical SMILES for 4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline is C=C/C=C(\c1ccc(C)cc1C)c1cnn2cc(-c3ccc(N)cc3)cnc12.
What is the InChIKey of 4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline?
The InChIKey is SSBOYKIQADNRBI-RREIPUBJSA-N. The full InChI is InChI=1S/C24H22N4/c1-4-5-22(21-11-6-16(2)12-17(21)3)23-14-27-28-15-19(13-26-24(23)28)18-7-9-20(25)10-8-18/h4-15H,1,25H2,2-3H3/b22-5+.
What are the key properties of 4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline?
4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline has a molecular weight of 366.47 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]aniline is sourced from PubChem (CID 144915900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).