4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile

C13H12BrN5 — CID 154580684

IUPAC4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CC(Cn3cc(Br)cn3)C2)ccn1
InChIInChI=1S/C13H12BrN5/c14-11-5-17-19(9-11)8-10-6-18(7-10)13-1-2-16-12(3-13)4-15/h1-3,5,9-10H,6-8H2
InChIKeyZKWNJCASFYOMSH-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.05
Rot. Bonds3

About 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile

4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile (PubChem CID 154580684) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile
PubChem CID154580684
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CC(Cn3cc(Br)cn3)C2)ccn1
InChIInChI=1S/C13H12BrN5/c14-11-5-17-19(9-11)8-10-6-18(7-10)13-1-2-16-12(3-13)4-15/h1-3,5,9-10H,6-8H2
InChIKeyZKWNJCASFYOMSH-UHFFFAOYSA-N
XLogP2.05
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile (CID 154580684) is 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile is N#Cc1cc(N2CC(Cn3cc(Br)cn3)C2)ccn1.
What is the InChIKey of 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is ZKWNJCASFYOMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c14-11-5-17-19(9-11)8-10-6-18(7-10)13-1-2-16-12(3-13)4-15/h1-3,5,9-10H,6-8H2.
What are the key properties of 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile?
4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 318.18 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 154580684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).