(1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine

C14H18ClN3O — CID 104862003

IUPAC(1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
SMILESCc1nn(C)c(Cl)c1COc1ccc([C@H](C)N)cc1
InChIInChI=1S/C14H18ClN3O/c1-9(16)11-4-6-12(7-5-11)19-8-13-10(2)17-18(3)14(13)15/h4-7,9H,8,16H2,1-3H3/t9-/m0/s1
InChIKeyDCVFBCHHZJFQPX-VIFPVBQESA-N
MW279.77 g/mol
LogP2.98
Rot. Bonds4

About (1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine

(1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine (PubChem CID 104862003) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is (1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
PubChem CID104862003
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name(1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
SMILESCc1nn(C)c(Cl)c1COc1ccc([C@H](C)N)cc1
InChIInChI=1S/C14H18ClN3O/c1-9(16)11-4-6-12(7-5-11)19-8-13-10(2)17-18(3)14(13)15/h4-7,9H,8,16H2,1-3H3/t9-/m0/s1
InChIKeyDCVFBCHHZJFQPX-VIFPVBQESA-N
XLogP2.98
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 113223262
(1R)-1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 102946771
(1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 104862018
(1R)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013804
5-chloro-1,3-dimethyl-4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrazole
CID 60796615
1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]ethanamine
CID 60880506
(1S)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]ethanamine
CID 78932968
1,3-dimethyl-4-[(4-methylphenoxy)methyl]pyrazol-5-amine
CID 62195674
(1R)-1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025613
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-1-benzofuran-3-one
CID 115582303
5-chloro-4-[(2,4-dimethylphenoxy)methyl]-1,3-dimethylpyrazole
CID 54920811
(1R)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethanamine
CID 63367550

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine (CID 104862003) is (1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine is Cc1nn(C)c(Cl)c1COc1ccc([C@H](C)N)cc1.
What is the InChIKey of (1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine?
The InChIKey is DCVFBCHHZJFQPX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-9(16)11-4-6-12(7-5-11)19-8-13-10(2)17-18(3)14(13)15/h4-7,9H,8,16H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine?
(1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine has a molecular weight of 279.77 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 (1S)-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 104862003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).