[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine

C13H14ClF2N3O — CID 114646619

IUPAC[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine
SMILESCOCCn1ncc(Cl)c1C(N)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14ClF2N3O/c1-20-5-4-19-13(9(14)7-18-19)12(17)8-2-3-10(15)11(16)6-8/h2-3,6-7,12H,4-5,17H2,1H3
InChIKeyUHYVOLBUEKMILY-UHFFFAOYSA-N
MW301.72 g/mol
LogP2.51
Rot. Bonds5

About [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine

[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine (PubChem CID 114646619) has the molecular formula C13H14ClF2N3O and a molecular weight of 301.72 g/mol. Its IUPAC name is [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine.

Molecular Properties

Compound Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine
PubChem CID114646619
Molecular FormulaC13H14ClF2N3O
Molecular Weight301.72 g/mol
Exact Mass301.08
IUPAC Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine
SMILESCOCCn1ncc(Cl)c1C(N)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14ClF2N3O/c1-20-5-4-19-13(9(14)7-18-19)12(17)8-2-3-10(15)11(16)6-8/h2-3,6-7,12H,4-5,17H2,1H3
InChIKeyUHYVOLBUEKMILY-UHFFFAOYSA-N
XLogP2.51
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-fluorophenyl)methanamine
CID 107995349
(4-chloro-1-ethylpyrazol-5-yl)-(3,4-difluorophenyl)methanamine
CID 114646613
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-methoxy-3-methylphenyl)methanamine
CID 114659332
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methanamine
CID 114646785
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-ethylphenyl)methanamine
CID 114646633
(5-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 114894463
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-chloro-5-methylphenyl)methanamine
CID 105054719
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
CID 107977808
(2-chloro-6-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054549
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanamine
CID 105054471
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-fluoro-3-methoxyphenyl)methanamine
CID 105042891
(2-bromo-5-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054667

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine?
The IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine (CID 114646619) is [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine.
What is the SMILES notation for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine?
The canonical SMILES for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine is COCCn1ncc(Cl)c1C(N)c1ccc(F)c(F)c1.
What is the InChIKey of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine?
The InChIKey is UHYVOLBUEKMILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O/c1-20-5-4-19-13(9(14)7-18-19)12(17)8-2-3-10(15)11(16)6-8/h2-3,6-7,12H,4-5,17H2,1H3.
What are the key properties of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine?
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine has a molecular weight of 301.72 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-difluorophenyl)methanamine is sourced from PubChem (CID 114646619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).