4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile

C16H24BrFN4 — CID 69348096

IUPAC4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile
SMILESCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H24BrFN4/c1-5-22-13(14(17)12(11-19)20-22)10-16(18)6-8-21(9-7-16)15(2,3)4/h5-10H2,1-4H3
InChIKeyJECVYZKLQHGONP-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.68
Rot. Bonds3

About 4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile

4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile (PubChem CID 69348096) has the molecular formula C16H24BrFN4 and a molecular weight of 371.30 g/mol. Its IUPAC name is 4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile
PubChem CID69348096
Molecular FormulaC16H24BrFN4
Molecular Weight371.30 g/mol
Exact Mass370.12
IUPAC Name4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile
SMILESCCn1nc(C#N)c(Br)c1CC1(F)CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H24BrFN4/c1-5-22-13(14(17)12(11-19)20-22)10-16(18)6-8-21(9-7-16)15(2,3)4/h5-10H2,1-4H3
InChIKeyJECVYZKLQHGONP-UHFFFAOYSA-N
XLogP3.68
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile (CID 69348096) is 4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile is CCn1nc(C#N)c(Br)c1CC1(F)CCN(C(C)(C)C)CC1.
What is the InChIKey of 4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile?
The InChIKey is JECVYZKLQHGONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN4/c1-5-22-13(14(17)12(11-19)20-22)10-16(18)6-8-21(9-7-16)15(2,3)4/h5-10H2,1-4H3.
What are the key properties of 4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile?
4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile has a molecular weight of 371.30 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-tert-butyl-4-fluoropiperidin-4-yl)methyl]-1-ethylpyrazole-3-carbonitrile is sourced from PubChem (CID 69348096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).