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

C13H19BrClFN4 — CID 67158816

IUPAC4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride
SMILESCCCn1nc(C#N)c(Br)c1CC1(F)CCNCC1.Cl
InChIInChI=1S/C13H18BrFN4.ClH/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;1H
InChIKeyQJZLCPVHLZKABH-UHFFFAOYSA-N
MW365.68 g/mol
LogP2.98
Rot. Bonds4

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

4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride (PubChem CID 67158816) has the molecular formula C13H19BrClFN4 and a molecular weight of 365.68 g/mol. Its IUPAC name is 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride
PubChem CID67158816
Molecular FormulaC13H19BrClFN4
Molecular Weight365.68 g/mol
Exact Mass364.05
IUPAC Name4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride
SMILESCCCn1nc(C#N)c(Br)c1CC1(F)CCNCC1.Cl
InChIInChI=1S/C13H18BrFN4.ClH/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;1H
InChIKeyQJZLCPVHLZKABH-UHFFFAOYSA-N
XLogP2.98
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.68
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride?
The IUPAC name of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride (CID 67158816) is 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride.
What is the SMILES notation for 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride?
The canonical SMILES for 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride is CCCn1nc(C#N)c(Br)c1CC1(F)CCNCC1.Cl.
What is the InChIKey of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride?
The InChIKey is QJZLCPVHLZKABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN4.ClH/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;1H.
What are the key properties of 4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride?
4-bromo-5-[(4-fluoropiperidin-4-yl)methyl]-1-propylpyrazole-3-carbonitrile;hydrochloride has a molecular weight of 365.68 g/mol, XLogP of 2.98, 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;hydrochloride is sourced from PubChem (CID 67158816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).