[2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine

C13H16ClN3O — CID 102723760

IUPAC[2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
SMILESCCn1cc(COc2ccc(CN)c(Cl)c2)cn1
InChIInChI=1S/C13H16ClN3O/c1-2-17-8-10(7-16-17)9-18-12-4-3-11(6-15)13(14)5-12/h3-5,7-8H,2,6,9,15H2,1H3
InChIKeyFLUOBIBTPGPIRX-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.59
Rot. Bonds5

About [2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine

[2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine (PubChem CID 102723760) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is [2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
PubChem CID102723760
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name[2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
SMILESCCn1cc(COc2ccc(CN)c(Cl)c2)cn1
InChIInChI=1S/C13H16ClN3O/c1-2-17-8-10(7-16-17)9-18-12-4-3-11(6-15)13(14)5-12/h3-5,7-8H,2,6,9,15H2,1H3
InChIKeyFLUOBIBTPGPIRX-UHFFFAOYSA-N
XLogP2.59
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenoxy)methyl]-1-ethylpyrazole
CID 64764542
2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 102724414
[3,5-dichloro-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
CID 62126683
[3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
CID 102663627
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
4-[[3-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 62127453
1-ethyl-4-[(3-ethylphenoxy)methyl]pyrazole
CID 64764003
[5-[(1-ethylpyrazol-4-yl)methoxy]-2-pyridinyl]methanol
CID 79799636
[3-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanol
CID 62127102
4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 62126933
4-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 112613527
2-chloro-N'-[4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanimidamide
CID 169367117

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine?
The IUPAC name of [2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine (CID 102723760) is [2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine is CCn1cc(COc2ccc(CN)c(Cl)c2)cn1.
What is the InChIKey of [2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine?
The InChIKey is FLUOBIBTPGPIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-2-17-8-10(7-16-17)9-18-12-4-3-11(6-15)13(14)5-12/h3-5,7-8H,2,6,9,15H2,1H3.
What are the key properties of [2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine?
[2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine has a molecular weight of 265.74 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 102723760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).