(1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine

C13H16ClN3O — CID 78932663

IUPAC(1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
SMILESC[C@H](N)c1cc(Cl)ccc1OCc1cnn(C)c1
InChIInChI=1S/C13H16ClN3O/c1-9(15)12-5-11(14)3-4-13(12)18-8-10-6-16-17(2)7-10/h3-7,9H,8,15H2,1-2H3/t9-/m0/s1
InChIKeyHKFRDLVZTMNKFN-VIFPVBQESA-N
MW265.74 g/mol
LogP2.67
Rot. Bonds4

About (1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine

(1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine (PubChem CID 78932663) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is (1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
PubChem CID78932663
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name(1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
SMILESC[C@H](N)c1cc(Cl)ccc1OCc1cnn(C)c1
InChIInChI=1S/C13H16ClN3O/c1-9(15)12-5-11(14)3-4-13(12)18-8-10-6-16-17(2)7-10/h3-7,9H,8,15H2,1-2H3/t9-/m0/s1
InChIKeyHKFRDLVZTMNKFN-VIFPVBQESA-N
XLogP2.67
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-methyl-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 60890187
1-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 63499414
1-[5-chloro-2-[(4-ethylphenyl)methoxy]phenyl]ethanamine
CID 62073872
(1R)-1-[5-chloro-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]ethanamine
CID 102880442
4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 113277368
1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-methylethanamine
CID 102999718
(1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine
CID 78932855
3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19626971
1-[5-chloro-2-[(4-chloro-3-fluorophenyl)methoxy]phenyl]ethanamine
CID 107879124
1-[5-chloro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]ethanamine
CID 107041330
(1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 78933015
1-[5-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]-N-ethylethanamine
CID 102999720

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine (CID 78932663) is (1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine is C[C@H](N)c1cc(Cl)ccc1OCc1cnn(C)c1.
What is the InChIKey of (1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine?
The InChIKey is HKFRDLVZTMNKFN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9(15)12-5-11(14)3-4-13(12)18-8-10-6-16-17(2)7-10/h3-7,9H,8,15H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine?
(1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine has a molecular weight of 265.74 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 78932663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).