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

C20H13BrFN5O — CID 159020516

IUPAC3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(CC(=O)c3n[nH]c4cc(Br)c(F)cc34)cn2)c1
InChIInChI=1S/C20H13BrFN5O/c21-16-7-18-15(6-17(16)22)20(26-25-18)19(28)5-14-9-24-27(11-14)10-13-3-1-2-12(4-13)8-23/h1-4,6-7,9,11H,5,10H2,(H,25,26)
InChIKeyJTQBFBXJLFBNLX-UHFFFAOYSA-N
MW438.26 g/mol
LogP4.01
Rot. Bonds5

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

3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 159020516) has the molecular formula C20H13BrFN5O and a molecular weight of 438.26 g/mol. Its IUPAC name is 3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID159020516
Molecular FormulaC20H13BrFN5O
Molecular Weight438.26 g/mol
Exact Mass437.03
IUPAC Name3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(CC(=O)c3n[nH]c4cc(Br)c(F)cc34)cn2)c1
InChIInChI=1S/C20H13BrFN5O/c21-16-7-18-15(6-17(16)22)20(26-25-18)19(28)5-14-9-24-27(11-14)10-13-3-1-2-12(4-13)8-23/h1-4,6-7,9,11H,5,10H2,(H,25,26)
InChIKeyJTQBFBXJLFBNLX-UHFFFAOYSA-N
XLogP4.01
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-Cyanobenzyl)-1h-Pyrazol-4-Yl]-2h-Indazole-3-Carboxamide
CID 3722581
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-fluoro-1H-indazole-3-carboxamide
CID 71259750
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-fluoro-1H-indazole-3-carboxamide
CID 71259814
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide
CID 71267312
6-bromo-N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-fluoro-1H-indazole-3-carboxamide
CID 71267319
5-fluoro-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1H-indazole-3-carboxamide
CID 123227410
[3-(6-bromo-4-fluoroindazol-1-yl)cyclopentyl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 132070233
3-[[4-[2-(5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
CID 149319747
3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2,6-difluorobenzamide
CID 155482156
3-cyano-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluorobenzamide
CID 155482170
3-bromo-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]-2-fluoro-6-methylbenzamide
CID 155482199
3-[[4-[2-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
CID 157179119

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile (CID 159020516) is 3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2cc(CC(=O)c3n[nH]c4cc(Br)c(F)cc34)cn2)c1.
What is the InChIKey of 3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is JTQBFBXJLFBNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN5O/c21-16-7-18-15(6-17(16)22)20(26-25-18)19(28)5-14-9-24-27(11-14)10-13-3-1-2-12(4-13)8-23/h1-4,6-7,9,11H,5,10H2,(H,25,26).
What are the key properties of 3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile?
3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 438.26 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(6-bromo-5-fluoro-1H-indazol-3-yl)-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 159020516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).