1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile

C15H23BrN4 — CID 107160828

IUPAC1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile
SMILESCCc1nn(CC)c(CN2CCC(C)(C#N)CC2)c1Br
InChIInChI=1S/C15H23BrN4/c1-4-12-14(16)13(20(5-2)18-12)10-19-8-6-15(3,11-17)7-9-19/h4-10H2,1-3H3
InChIKeySESAOWVMQLDFQI-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.35
Rot. Bonds4

About 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile

1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile (PubChem CID 107160828) has the molecular formula C15H23BrN4 and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile
PubChem CID107160828
Molecular FormulaC15H23BrN4
Molecular Weight339.28 g/mol
Exact Mass338.11
IUPAC Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile
SMILESCCc1nn(CC)c(CN2CCC(C)(C#N)CC2)c1Br
InChIInChI=1S/C15H23BrN4/c1-4-12-14(16)13(20(5-2)18-12)10-19-8-6-15(3,11-17)7-9-19/h4-10H2,1-3H3
InChIKeySESAOWVMQLDFQI-UHFFFAOYSA-N
XLogP3.35
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile (CID 107160828) is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile is CCc1nn(CC)c(CN2CCC(C)(C#N)CC2)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is SESAOWVMQLDFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4/c1-4-12-14(16)13(20(5-2)18-12)10-19-8-6-15(3,11-17)7-9-19/h4-10H2,1-3H3.
What are the key properties of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile?
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 339.28 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 107160828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).