[3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine

C13H15Cl2N3O — CID 62126683

IUPAC[3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
SMILESCCn1cc(COc2c(Cl)cc(Cl)cc2CN)cn1
InChIInChI=1S/C13H15Cl2N3O/c1-2-18-7-9(6-17-18)8-19-13-10(5-16)3-11(14)4-12(13)15/h3-4,6-7H,2,5,8,16H2,1H3
InChIKeyQWLYWHPTLANGAY-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.25
Rot. Bonds5

About [3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine

[3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine (PubChem CID 62126683) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is [3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
PubChem CID62126683
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name[3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
SMILESCCn1cc(COc2c(Cl)cc(Cl)cc2CN)cn1
InChIInChI=1S/C13H15Cl2N3O/c1-2-18-7-9(6-17-18)8-19-13-10(5-16)3-11(14)4-12(13)15/h3-4,6-7H,2,5,8,16H2,1H3
InChIKeyQWLYWHPTLANGAY-UHFFFAOYSA-N
XLogP3.25
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
CID 102723760
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethylpyrazole
CID 104666304
4-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 112613527
[3,5-dichloro-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methanamine
CID 103037818
4-[(4-chlorophenoxy)methyl]-1-ethylpyrazole
CID 64764542
3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid
CID 62127778
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19290644
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
[4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-dimethylphenyl]methanol
CID 62127449
4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 62126933
2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 102724414
4-[[4-(bromomethyl)-2,6-dimethoxyphenoxy]methyl]-1-ethylpyrazole
CID 62125862

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine?
The IUPAC name of [3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine (CID 62126683) is [3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine is CCn1cc(COc2c(Cl)cc(Cl)cc2CN)cn1.
What is the InChIKey of [3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine?
The InChIKey is QWLYWHPTLANGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-2-18-7-9(6-17-18)8-19-13-10(5-16)3-11(14)4-12(13)15/h3-4,6-7H,2,5,8,16H2,1H3.
What are the key properties of [3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine?
[3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine has a molecular weight of 300.19 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 62126683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).