4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile

C13H11BrN4 — CID 135241405

IUPAC4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile
SMILESN#CC1CC=C(c2nccn3ncc(Br)c23)CC1
InChIInChI=1S/C13H11BrN4/c14-11-8-17-18-6-5-16-12(13(11)18)10-3-1-9(7-15)2-4-10/h3,5-6,8-9H,1-2,4H2
InChIKeyBDSYRLKMZKUANY-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.20
Rot. Bonds1

About 4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile

4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile (PubChem CID 135241405) has the molecular formula C13H11BrN4 and a molecular weight of 303.16 g/mol. Its IUPAC name is 4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile
PubChem CID135241405
Molecular FormulaC13H11BrN4
Molecular Weight303.16 g/mol
Exact Mass302.02
IUPAC Name4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile
SMILESN#CC1CC=C(c2nccn3ncc(Br)c23)CC1
InChIInChI=1S/C13H11BrN4/c14-11-8-17-18-6-5-16-12(13(11)18)10-3-1-9(7-15)2-4-10/h3,5-6,8-9H,1-2,4H2
InChIKeyBDSYRLKMZKUANY-UHFFFAOYSA-N
XLogP3.20
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile (CID 135241405) is 4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile is N#CC1CC=C(c2nccn3ncc(Br)c23)CC1.
What is the InChIKey of 4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile?
The InChIKey is BDSYRLKMZKUANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4/c14-11-8-17-18-6-5-16-12(13(11)18)10-3-1-9(7-15)2-4-10/h3,5-6,8-9H,1-2,4H2.
What are the key properties of 4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile?
4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile has a molecular weight of 303.16 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopyrazolo[1,5-a]pyrazin-4-yl)cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 135241405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).