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

C13H22ClN3O — CID 55073024

IUPACN-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine
SMILESCCNCC1CCC(Cn2nc(C)c(Cl)c2C)O1
InChIInChI=1S/C13H22ClN3O/c1-4-15-7-11-5-6-12(18-11)8-17-10(3)13(14)9(2)16-17/h11-12,15H,4-8H2,1-3H3
InChIKeyQLENDRQGGNQNMM-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.31
Rot. Bonds5

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

N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine (PubChem CID 55073024) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine
PubChem CID55073024
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine
SMILESCCNCC1CCC(Cn2nc(C)c(Cl)c2C)O1
InChIInChI=1S/C13H22ClN3O/c1-4-15-7-11-5-6-12(18-11)8-17-10(3)13(14)9(2)16-17/h11-12,15H,4-8H2,1-3H3
InChIKeyQLENDRQGGNQNMM-UHFFFAOYSA-N
XLogP2.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine (CID 55073024) is N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine is CCNCC1CCC(Cn2nc(C)c(Cl)c2C)O1.
What is the InChIKey of N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine?
The InChIKey is QLENDRQGGNQNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-4-15-7-11-5-6-12(18-11)8-17-10(3)13(14)9(2)16-17/h11-12,15H,4-8H2,1-3H3.
What are the key properties of N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine?
N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine has a molecular weight of 271.79 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]oxolan-2-yl]methyl]ethanamine is sourced from PubChem (CID 55073024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).