3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile

C25H18F3N7O — CID 157179119

IUPAC3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCn1nc(C(F)(F)F)cc1-c1ccc2c(C(=O)Cc3cnn(Cc4cccc(C#N)c4)c3)n[nH]c2c1
InChIInChI=1S/C25H18F3N7O/c1-34-21(10-23(33-34)25(26,27)28)18-5-6-19-20(9-18)31-32-24(19)22(36)8-17-12-30-35(14-17)13-16-4-2-3-15(7-16)11-29/h2-7,9-10,12,14H,8,13H2,1H3,(H,31,32)
InChIKeyAOJCJXOFWCBRJN-UHFFFAOYSA-N
MW489.46 g/mol
LogP4.52
Rot. Bonds6

About 3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile

3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 157179119) has the molecular formula C25H18F3N7O and a molecular weight of 489.46 g/mol. Its IUPAC name is 3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID157179119
Molecular FormulaC25H18F3N7O
Molecular Weight489.46 g/mol
Exact Mass489.15
IUPAC Name3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCn1nc(C(F)(F)F)cc1-c1ccc2c(C(=O)Cc3cnn(Cc4cccc(C#N)c4)c3)n[nH]c2c1
InChIInChI=1S/C25H18F3N7O/c1-34-21(10-23(33-34)25(26,27)28)18-5-6-19-20(9-18)31-32-24(19)22(36)8-17-12-30-35(14-17)13-16-4-2-3-15(7-16)11-29/h2-7,9-10,12,14H,8,13H2,1H3,(H,31,32)
InChIKeyAOJCJXOFWCBRJN-UHFFFAOYSA-N
XLogP4.52
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-{1-[(1s)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide
CID 71259491
N-{1-[(1r)-3-(Dimethylamino)-1-Phenylpropyl]-1h-Pyrazol-4-Yl}-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide
CID 71259555
N-[1-(3-Cyanobenzyl)-1h-Pyrazol-4-Yl]-6-(1h-Pyrazol-4-Yl)-1h-Indazole-3-Carboxamide
CID 71267243
N-[1-(3-Cyanobenzyl)-1h-Pyrazol-4-Yl]-2h-Indazole-3-Carboxamide
CID 3722581
N-[1-[(1S)-1-phenylpropyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 71259641
(1H-Indazol-3-yl)(2-{[(1H-indazol-6-yl)methyl]amino}phenyl)methanone
CID 44577741
(2-((1H-indazol-6-yl)methylamino)phenyl)(1-methyl-1H-indazol-3-yl)methanone
CID 44577793
(2-((1H-indazol-6-yl)methylamino)phenyl)(7-methyl-1H-indol-3-yl)methanone
CID 44577985
N-(1-(3-cyanobenzyl)-1H-pyrazol-4-yl)-6-(pyridin-4-yl)-1H-indazole-3-carboxamide
CID 71259506
N-(1-(3-((dimethylamino)methyl)benzyl)-1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 71259557
N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]-1H-indazole-3-carboxamide
CID 71259563
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-5-yl)-1H-indazole-3-carboxamide
CID 71259597

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile (CID 157179119) is 3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile is Cn1nc(C(F)(F)F)cc1-c1ccc2c(C(=O)Cc3cnn(Cc4cccc(C#N)c4)c3)n[nH]c2c1.
What is the InChIKey of 3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is AOJCJXOFWCBRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O/c1-34-21(10-23(33-34)25(26,27)28)18-5-6-19-20(9-18)31-32-24(19)22(36)8-17-12-30-35(14-17)13-16-4-2-3-15(7-16)11-29/h2-7,9-10,12,14H,8,13H2,1H3,(H,31,32).
What are the key properties of 3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 489.46 g/mol, XLogP of 4.52, 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-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 157179119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).