N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine

C13H23ClN4O — CID 95326355

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine
SMILESCCN1CCO[C@@H](CNCc2c(C)nn(C)c2Cl)C1
InChIInChI=1S/C13H23ClN4O/c1-4-18-5-6-19-11(9-18)7-15-8-12-10(2)16-17(3)13(12)14/h11,15H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyAHUWRDKLCVIXJP-NSHDSACASA-N
MW286.81 g/mol
LogP1.19
Rot. Bonds5

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine (PubChem CID 95326355) has the molecular formula C13H23ClN4O and a molecular weight of 286.81 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine
PubChem CID95326355
Molecular FormulaC13H23ClN4O
Molecular Weight286.81 g/mol
Exact Mass286.16
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine
SMILESCCN1CCO[C@@H](CNCc2c(C)nn(C)c2Cl)C1
InChIInChI=1S/C13H23ClN4O/c1-4-18-5-6-19-11(9-18)7-15-8-12-10(2)16-17(3)13(12)14/h11,15H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyAHUWRDKLCVIXJP-NSHDSACASA-N
XLogP1.19
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine (CID 95326355) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine is CCN1CCO[C@@H](CNCc2c(C)nn(C)c2Cl)C1.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine?
The InChIKey is AHUWRDKLCVIXJP-NSHDSACASA-N. The full InChI is InChI=1S/C13H23ClN4O/c1-4-18-5-6-19-11(9-18)7-15-8-12-10(2)16-17(3)13(12)14/h11,15H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine has a molecular weight of 286.81 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-4-ethylmorpholin-2-yl]methanamine is sourced from PubChem (CID 95326355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).