3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile

C24H19N7O — CID 162127179

IUPAC3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCn1cc(-c2ccc3c(C(=O)Cc4cnn(Cc5cccc(C#N)c5)c4)n[nH]c3c2)cn1
InChIInChI=1S/C24H19N7O/c1-30-15-20(12-26-30)19-5-6-21-22(9-19)28-29-24(21)23(32)8-18-11-27-31(14-18)13-17-4-2-3-16(7-17)10-25/h2-7,9,11-12,14-15H,8,13H2,1H3,(H,28,29)
InChIKeyZIEOVKSQBJRHGH-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.51
Rot. Bonds6

About 3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile

3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 162127179) has the molecular formula C24H19N7O and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID162127179
Molecular FormulaC24H19N7O
Molecular Weight421.46 g/mol
Exact Mass421.17
IUPAC Name3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCn1cc(-c2ccc3c(C(=O)Cc4cnn(Cc5cccc(C#N)c5)c4)n[nH]c3c2)cn1
InChIInChI=1S/C24H19N7O/c1-30-15-20(12-26-30)19-5-6-21-22(9-19)28-29-24(21)23(32)8-18-11-27-31(14-18)13-17-4-2-3-16(7-17)10-25/h2-7,9,11-12,14-15H,8,13H2,1H3,(H,28,29)
InChIKeyZIEOVKSQBJRHGH-UHFFFAOYSA-N
XLogP3.51
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile
CID 158185027
3-[[4-[2-[6-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
CID 159252837
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
6-(6-amino-3-pyridinyl)-N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1H-indazole-3-carboxamide
CID 71259500
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
5-amino-N-[(1R)-1-[3-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 118580375
3-[5-(1-methylpyrazol-4-yl)-1H-indol-3-yl]benzonitrile
CID 166626970

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile (CID 162127179) is 3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile is Cn1cc(-c2ccc3c(C(=O)Cc4cnn(Cc5cccc(C#N)c5)c4)n[nH]c3c2)cn1.
What is the InChIKey of 3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is ZIEOVKSQBJRHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O/c1-30-15-20(12-26-30)19-5-6-21-22(9-19)28-29-24(21)23(32)8-18-11-27-31(14-18)13-17-4-2-3-16(7-17)10-25/h2-7,9,11-12,14-15H,8,13H2,1H3,(H,28,29).
What are the key properties of 3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 421.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 162127179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).