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

C11H14FN3O — CID 67158345

IUPAC5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)cc1CC1(F)CCOCC1
InChIInChI=1S/C11H14FN3O/c1-15-10(6-9(8-13)14-15)7-11(12)2-4-16-5-3-11/h6H,2-5,7H2,1H3
InChIKeyXWMLRUPWXXMCAY-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.35
Rot. Bonds2

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

5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 67158345) has the molecular formula C11H14FN3O and a molecular weight of 223.25 g/mol. Its IUPAC name is 5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
PubChem CID67158345
Molecular FormulaC11H14FN3O
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
SMILESCn1nc(C#N)cc1CC1(F)CCOCC1
InChIInChI=1S/C11H14FN3O/c1-15-10(6-9(8-13)14-15)7-11(12)2-4-16-5-3-11/h6H,2-5,7H2,1H3
InChIKeyXWMLRUPWXXMCAY-UHFFFAOYSA-N
XLogP1.35
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile (CID 67158345) is 5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is Cn1nc(C#N)cc1CC1(F)CCOCC1.
What is the InChIKey of 5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is XWMLRUPWXXMCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O/c1-15-10(6-9(8-13)14-15)7-11(12)2-4-16-5-3-11/h6H,2-5,7H2,1H3.
What are the key properties of 5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile?
5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 223.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorooxan-4-yl)methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 67158345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).