5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile

C9H10BrN3O — CID 167513885

IUPAC5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(Br)n(C2CCCCO2)n1
InChIInChI=1S/C9H10BrN3O/c10-8-5-7(6-11)12-13(8)9-3-1-2-4-14-9/h5,9H,1-4H2
InChIKeyWBTYVCGIUWCBQN-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.22
Rot. Bonds1

About 5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile

5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile (PubChem CID 167513885) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile
PubChem CID167513885
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(Br)n(C2CCCCO2)n1
InChIInChI=1S/C9H10BrN3O/c10-8-5-7(6-11)12-13(8)9-3-1-2-4-14-9/h5,9H,1-4H2
InChIKeyWBTYVCGIUWCBQN-UHFFFAOYSA-N
XLogP2.22
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-1-(oxan-2-yl)-3-phenylpyrazole
CID 142770509
2-[(2S)-oxan-2-yl]pyrazole-3-carbonitrile
CID 129410450
5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-4-carbonitrile
CID 171465762
3-bromo-6-methyl-1-(oxan-2-yl)indazole
CID 175654003
1-(oxan-2-yl)indazole-5-carbonitrile
CID 58125480
4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile
CID 67172757
4,5-dibromo-2-(oxan-2-yl)triazole
CID 172993131
3-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
CID 91663938
5-iodo-3-methyl-1-(oxan-2-yl)pyrazole
CID 56776945
4-bromo-6-chloro-3,5-dimethyl-1-(oxan-2-yl)indazole
CID 169184718
3,5-dimethyl-1-(oxan-2-yl)indazole
CID 144555145
6-bromo-1-[(2S)-oxan-2-yl]pyrazolo[4,5-b]pyridine
CID 124518404

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile?
The IUPAC name of 5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile (CID 167513885) is 5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile is N#Cc1cc(Br)n(C2CCCCO2)n1.
What is the InChIKey of 5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile?
The InChIKey is WBTYVCGIUWCBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O/c10-8-5-7(6-11)12-13(8)9-3-1-2-4-14-9/h5,9H,1-4H2.
What are the key properties of 5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile?
5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile has a molecular weight of 256.10 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(oxan-2-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 167513885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).