3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole

C25H19FN6 — CID 145036073

IUPAC3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole
SMILESC=C/C=C(/c1cccc(F)c1)c1nc(-c2n[nH]c3ccc(-c4cnccn4)cc23)[nH]c1C
InChIInChI=1S/C25H19FN6/c1-3-5-19(16-6-4-7-18(26)12-16)23-15(2)29-25(30-23)24-20-13-17(8-9-21(20)31-32-24)22-14-27-10-11-28-22/h3-14H,1H2,2H3,(H,29,30)(H,31,32)/b19-5-
InChIKeyBSVAUQJTTRFMFV-IPKBDRFQSA-N
MW422.47 g/mol
LogP5.48
Rot. Bonds5

About 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole

3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole (PubChem CID 145036073) has the molecular formula C25H19FN6 and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole.

Molecular Properties

Compound Name3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole
PubChem CID145036073
Molecular FormulaC25H19FN6
Molecular Weight422.47 g/mol
Exact Mass422.17
IUPAC Name3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole
SMILESC=C/C=C(/c1cccc(F)c1)c1nc(-c2n[nH]c3ccc(-c4cnccn4)cc23)[nH]c1C
InChIInChI=1S/C25H19FN6/c1-3-5-19(16-6-4-7-18(26)12-16)23-15(2)29-25(30-23)24-20-13-17(8-9-21(20)31-32-24)22-14-27-10-11-28-22/h3-14H,1H2,2H3,(H,29,30)(H,31,32)/b19-5-
InChIKeyBSVAUQJTTRFMFV-IPKBDRFQSA-N
XLogP5.48
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 145036747
3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine
CID 145036547
5-[5-(cyclohexylmethyl)-3-pyridinyl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 145035290
3-[4-[(1Z)-1-(4-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazole
CID 145036762
3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-piperidin-4-yl-1H-indazole
CID 145037062
N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145038411
N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 145253733
3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridine
CID 145253097
4-(3-fluoro-5-methylphenyl)-2-(5-pyrazin-2-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136937206
2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
CID 145038200
4-(2-fluorophenyl)-2-(5-pyrazin-2-yl-1H-indazol-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136936788
3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
CID 145253693

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole?
The IUPAC name of 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole (CID 145036073) is 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole.
What is the SMILES notation for 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole?
The canonical SMILES for 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole is C=C/C=C(/c1cccc(F)c1)c1nc(-c2n[nH]c3ccc(-c4cnccn4)cc23)[nH]c1C.
What is the InChIKey of 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole?
The InChIKey is BSVAUQJTTRFMFV-IPKBDRFQSA-N. The full InChI is InChI=1S/C25H19FN6/c1-3-5-19(16-6-4-7-18(26)12-16)23-15(2)29-25(30-23)24-20-13-17(8-9-21(20)31-32-24)22-14-27-10-11-28-22/h3-14H,1H2,2H3,(H,29,30)(H,31,32)/b19-5-.
What are the key properties of 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole?
3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole has a molecular weight of 422.47 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole is sourced from PubChem (CID 145036073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).