3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile

C16H9BrF3N5 — CID 156721724

IUPAC3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile
SMILESN#Cc1cc(Br)cc(Cc2nccnc2-n2cc(C(F)(F)F)cn2)c1
InChIInChI=1S/C16H9BrF3N5/c17-13-4-10(3-11(5-13)7-21)6-14-15(23-2-1-22-14)25-9-12(8-24-25)16(18,19)20/h1-5,8-9H,6H2
InChIKeyGZGWJKNTLMTHDK-UHFFFAOYSA-N
MW408.18 g/mol
LogP3.91
Rot. Bonds3

About 3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile

3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile (PubChem CID 156721724) has the molecular formula C16H9BrF3N5 and a molecular weight of 408.18 g/mol. Its IUPAC name is 3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile
PubChem CID156721724
Molecular FormulaC16H9BrF3N5
Molecular Weight408.18 g/mol
Exact Mass407.00
IUPAC Name3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile
SMILESN#Cc1cc(Br)cc(Cc2nccnc2-n2cc(C(F)(F)F)cn2)c1
InChIInChI=1S/C16H9BrF3N5/c17-13-4-10(3-11(5-13)7-21)6-14-15(23-2-1-22-14)25-9-12(8-24-25)16(18,19)20/h1-5,8-9H,6H2
InChIKeyGZGWJKNTLMTHDK-UHFFFAOYSA-N
XLogP3.91
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.18
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 167329126
3-bromo-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 45140952
3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 102818339
3-[(4-tert-butyl-2-pyridinyl)methyl]-5-(trifluoromethyl)benzonitrile
CID 166568375
5-bromo-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
CID 80868730
3-bromo-5-(2-bromoethyl)benzonitrile
CID 174679514
(1R)-1-[2-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanamine
CID 114056524
N-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
CID 80868893
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzonitrile
CID 172989985
3-bromo-5-(1-methylpyrazol-4-yl)benzonitrile
CID 172990854
4-(2-iodophenyl)-3-[4-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 142659216
2-(4-bromopyrazol-1-yl)pyridine-3-carbonitrile
CID 61035009

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile?
The IUPAC name of 3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile (CID 156721724) is 3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile is N#Cc1cc(Br)cc(Cc2nccnc2-n2cc(C(F)(F)F)cn2)c1.
What is the InChIKey of 3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile?
The InChIKey is GZGWJKNTLMTHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3N5/c17-13-4-10(3-11(5-13)7-21)6-14-15(23-2-1-22-14)25-9-12(8-24-25)16(18,19)20/h1-5,8-9H,6H2.
What are the key properties of 3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile?
3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile has a molecular weight of 408.18 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[3-[4-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 156721724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).