3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile

C25H18N6O — CID 158185027

IUPAC3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(CC(=O)c3n[nH]c4cc(-c5cccnc5)ccc34)cn2)c1
InChIInChI=1S/C25H18N6O/c26-12-17-3-1-4-18(9-17)15-31-16-19(13-28-31)10-24(32)25-22-7-6-20(11-23(22)29-30-25)21-5-2-8-27-14-21/h1-9,11,13-14,16H,10,15H2,(H,29,30)
InChIKeyFZASPHFFBSJFAR-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.17
Rot. Bonds6

About 3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile

3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 158185027) has the molecular formula C25H18N6O and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID158185027
Molecular FormulaC25H18N6O
Molecular Weight418.46 g/mol
Exact Mass418.15
IUPAC Name3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(CC(=O)c3n[nH]c4cc(-c5cccnc5)ccc34)cn2)c1
InChIInChI=1S/C25H18N6O/c26-12-17-3-1-4-18(9-17)15-31-16-19(13-28-31)10-24(32)25-22-7-6-20(11-23(22)29-30-25)21-5-2-8-27-14-21/h1-9,11,13-14,16H,10,15H2,(H,29,30)
InChIKeyFZASPHFFBSJFAR-UHFFFAOYSA-N
XLogP4.17
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[2-oxo-2-(6-phenyl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile
CID 152937093
3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
CID 162127179
3-[[4-[2-[6-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
CID 159252837
6-(6-amino-3-pyridinyl)-N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1H-indazole-3-carboxamide
CID 71259500
2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
CID 157101195
2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
CID 159337628
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone
CID 158480844
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-fluoro-1H-indazole-3-carboxamide
CID 71259814
N-[1-[(3-cyano-5-methylphenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 123936431
N-(4-cyanophenyl)-5-pyridin-3-yl-1H-indazole-3-carboxamide
CID 89459269
6-(1H-pyrazol-4-yl)-N-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]-1H-indazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile (CID 158185027) is 3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2cc(CC(=O)c3n[nH]c4cc(-c5cccnc5)ccc34)cn2)c1.
What is the InChIKey of 3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is FZASPHFFBSJFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O/c26-12-17-3-1-4-18(9-17)15-31-16-19(13-28-31)10-24(32)25-22-7-6-20(11-23(22)29-30-25)21-5-2-8-27-14-21/h1-9,11,13-14,16H,10,15H2,(H,29,30).
What are the key properties of 3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile?
3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 418.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 158185027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).