4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride

C11H15BrClFN4 — CID 67158191

IUPAC4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride
SMILESCl.Cn1nc(C#N)c(Br)c1CC1(F)CCNCC1
InChIInChI=1S/C11H14BrFN4.ClH/c1-17-9(10(12)8(7-14)16-17)6-11(13)2-4-15-5-3-11;/h15H,2-6H2,1H3;1H
InChIKeyGYDOXEYPHBWXJE-UHFFFAOYSA-N
MW337.62 g/mol
LogP2.11
Rot. Bonds2

About 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride

4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride (PubChem CID 67158191) has the molecular formula C11H15BrClFN4 and a molecular weight of 337.62 g/mol. Its IUPAC name is 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride
PubChem CID67158191
Molecular FormulaC11H15BrClFN4
Molecular Weight337.62 g/mol
Exact Mass336.02
IUPAC Name4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride
SMILESCl.Cn1nc(C#N)c(Br)c1CC1(F)CCNCC1
InChIInChI=1S/C11H14BrFN4.ClH/c1-17-9(10(12)8(7-14)16-17)6-11(13)2-4-15-5-3-11;/h15H,2-6H2,1H3;1H
InChIKeyGYDOXEYPHBWXJE-UHFFFAOYSA-N
XLogP2.11
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 52.11
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-methylpyrazole-3-carbonitrile;hydrochloride?
The IUPAC name of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride (CID 67158191) is 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride?
The canonical SMILES for 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride is Cl.Cn1nc(C#N)c(Br)c1CC1(F)CCNCC1.
What is the InChIKey of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride?
The InChIKey is GYDOXEYPHBWXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN4.ClH/c1-17-9(10(12)8(7-14)16-17)6-11(13)2-4-15-5-3-11;/h15H,2-6H2,1H3;1H.
What are the key properties of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride?
4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;hydrochloride has a molecular weight of 337.62 g/mol, XLogP of 2.11, 2 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-methylpyrazole-3-carbonitrile;hydrochloride is sourced from PubChem (CID 67158191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).