4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile

C9H10BrN3O — CID 170965442

IUPAC4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(C2CCOCC2)cc1Br
InChIInChI=1S/C9H10BrN3O/c10-8-6-13(12-9(8)5-11)7-1-3-14-4-2-7/h6-7H,1-4H2
InChIKeyIMJBQRVIGABKDS-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.87
Rot. Bonds1

About 4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile

4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile (PubChem CID 170965442) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is 4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile
PubChem CID170965442
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(C2CCOCC2)cc1Br
InChIInChI=1S/C9H10BrN3O/c10-8-6-13(12-9(8)5-11)7-1-3-14-4-2-7/h6-7H,1-4H2
InChIKeyIMJBQRVIGABKDS-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(oxan-4-yl)pyrazol-3-amine
CID 63938031
3-bromo-5-[1-(oxan-4-yl)pyrazol-4-yl]benzonitrile
CID 172990882
5-bromo-6-methyl-2-(oxan-4-yl)indazole
CID 178165259
4-bromo-1-(oxan-4-yl)triazole
CID 130138844
3-iodo-4-methyl-1-(oxan-4-yl)pyrazole
CID 79787692
4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole
CID 63564772
3-bromo-6-(oxolan-3-yl)pyridine-2-carbonitrile
CID 172993518
5-methyl-2-(oxan-4-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 118974270
2-[4-bromo-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]-5-fluoropyridine
CID 175920701
3-iodo-4-nitro-1-(oxan-4-yl)pyrazole
CID 122684246
(1R,8R)-4-(oxan-4-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene
CID 99109969
4-chloro-1-(oxan-4-yl)pyrazole
CID 84732827

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile (CID 170965442) is 4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile is N#Cc1nn(C2CCOCC2)cc1Br.
What is the InChIKey of 4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile?
The InChIKey is IMJBQRVIGABKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O/c10-8-6-13(12-9(8)5-11)7-1-3-14-4-2-7/h6-7H,1-4H2.
What are the key properties of 4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile?
4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile has a molecular weight of 256.10 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(oxan-4-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 170965442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).