(2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine

C13H14Cl2FN3O — CID 105054549

IUPAC(2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
SMILESCOCCn1ncc(Cl)c1C(N)c1c(F)cccc1Cl
InChIInChI=1S/C13H14Cl2FN3O/c1-20-6-5-19-13(9(15)7-18-19)12(17)11-8(14)3-2-4-10(11)16/h2-4,7,12H,5-6,17H2,1H3
InChIKeyPPYFAUWZRIUEIM-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.02
Rot. Bonds5

About (2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine

(2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine (PubChem CID 105054549) has the molecular formula C13H14Cl2FN3O and a molecular weight of 318.18 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
PubChem CID105054549
Molecular FormulaC13H14Cl2FN3O
Molecular Weight318.18 g/mol
Exact Mass317.05
IUPAC Name(2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
SMILESCOCCn1ncc(Cl)c1C(N)c1c(F)cccc1Cl
InChIInChI=1S/C13H14Cl2FN3O/c1-20-6-5-19-13(9(15)7-18-19)12(17)11-8(14)3-2-4-10(11)16/h2-4,7,12H,5-6,17H2,1H3
InChIKeyPPYFAUWZRIUEIM-UHFFFAOYSA-N
XLogP3.02
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanamine
CID 105054471
(2-chloro-6-fluorophenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105041728
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine
CID 114646619
[(2-bromo-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methyl]hydrazine
CID 105280354
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,6-dichlorophenyl)ethanamine
CID 114649068
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methanamine
CID 114646785
2-[5-[amino-(2,6-dichlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105038998
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-fluorophenyl)sulfanylethanamine
CID 114656047
(5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 114894463
(2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054667
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-ethylphenyl)methanamine
CID 114646633
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methylthiophen-2-yl)methanamine
CID 105054688

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The IUPAC name of (2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine (CID 105054549) is (2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine is COCCn1ncc(Cl)c1C(N)c1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
The InChIKey is PPYFAUWZRIUEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FN3O/c1-20-6-5-19-13(9(15)7-18-19)12(17)11-8(14)3-2-4-10(11)16/h2-4,7,12H,5-6,17H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine?
(2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine has a molecular weight of 318.18 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine is sourced from PubChem (CID 105054549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).