N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine

C13H23ClN4 — CID 115581275

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine
SMILESCc1nn(C)c(Cl)c1CNCCN1CCCCC1
InChIInChI=1S/C13H23ClN4/c1-11-12(13(14)17(2)16-11)10-15-6-9-18-7-4-3-5-8-18/h15H,3-10H2,1-2H3
InChIKeyZRTCOQIPWYFPRL-UHFFFAOYSA-N
MW270.81 g/mol
LogP1.96
Rot. Bonds5

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine (PubChem CID 115581275) has the molecular formula C13H23ClN4 and a molecular weight of 270.81 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine
PubChem CID115581275
Molecular FormulaC13H23ClN4
Molecular Weight270.81 g/mol
Exact Mass270.16
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine
SMILESCc1nn(C)c(Cl)c1CNCCN1CCCCC1
InChIInChI=1S/C13H23ClN4/c1-11-12(13(14)17(2)16-11)10-15-6-9-18-7-4-3-5-8-18/h15H,3-10H2,1-2H3
InChIKeyZRTCOQIPWYFPRL-UHFFFAOYSA-N
XLogP1.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.81
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine (CID 115581275) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine is Cc1nn(C)c(Cl)c1CNCCN1CCCCC1.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine?
The InChIKey is ZRTCOQIPWYFPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4/c1-11-12(13(14)17(2)16-11)10-15-6-9-18-7-4-3-5-8-18/h15H,3-10H2,1-2H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine has a molecular weight of 270.81 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine is sourced from PubChem (CID 115581275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).