4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile

C13H18BrFN4 — CID 67158131

IUPAC4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile
SMILESCCCn1nc(C#N)c(Br)c1CC1(F)CCNCC1
InChIInChI=1S/C13H18BrFN4/c1-2-7-19-11(12(14)10(9-16)18-19)8-13(15)3-5-17-6-4-13/h17H,2-8H2,1H3
InChIKeyJFGABNYOSGOTAE-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.56
Rot. Bonds4

About 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile

4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile (PubChem CID 67158131) has the molecular formula C13H18BrFN4 and a molecular weight of 329.22 g/mol. Its IUPAC name is 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile
PubChem CID67158131
Molecular FormulaC13H18BrFN4
Molecular Weight329.22 g/mol
Exact Mass328.07
IUPAC Name4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile
SMILESCCCn1nc(C#N)c(Br)c1CC1(F)CCNCC1
InChIInChI=1S/C13H18BrFN4/c1-2-7-19-11(12(14)10(9-16)18-19)8-13(15)3-5-17-6-4-13/h17H,2-8H2,1H3
InChIKeyJFGABNYOSGOTAE-UHFFFAOYSA-N
XLogP2.56
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile (CID 67158131) is 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile is CCCn1nc(C#N)c(Br)c1CC1(F)CCNCC1.
What is the InChIKey of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile?
The InChIKey is JFGABNYOSGOTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN4/c1-2-7-19-11(12(14)10(9-16)18-19)8-13(15)3-5-17-6-4-13/h17H,2-8H2,1H3.
What are the key properties of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile?
4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile has a molecular weight of 329.22 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile is sourced from PubChem (CID 67158131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).