4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile

C11H13BrFN3O — CID 67157618

IUPAC4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)c(Br)c1CC1(F)CCOCC1
InChIInChI=1S/C11H13BrFN3O/c1-16-9(10(12)8(7-14)15-16)6-11(13)2-4-17-5-3-11/h2-6H2,1H3
InChIKeyZUCXBESJIBLGCK-UHFFFAOYSA-N
MW302.15 g/mol
LogP2.12
Rot. Bonds2

About 4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile

4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 67157618) has the molecular formula C11H13BrFN3O and a molecular weight of 302.15 g/mol. Its IUPAC name is 4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID67157618
Molecular FormulaC11H13BrFN3O
Molecular Weight302.15 g/mol
Exact Mass301.02
IUPAC Name4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)c(Br)c1CC1(F)CCOCC1
InChIInChI=1S/C11H13BrFN3O/c1-16-9(10(12)8(7-14)15-16)6-11(13)2-4-17-5-3-11/h2-6H2,1H3
InChIKeyZUCXBESJIBLGCK-UHFFFAOYSA-N
XLogP2.12
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (CID 67157618) is 4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is Cn1nc(C#N)c(Br)c1CC1(F)CCOCC1.
What is the InChIKey of 4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is ZUCXBESJIBLGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN3O/c1-16-9(10(12)8(7-14)15-16)6-11(13)2-4-17-5-3-11/h2-6H2,1H3.
What are the key properties of 4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 302.15 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 67157618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).