2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine

C15H18ClF2N3 — CID 79516829

IUPAC2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine
SMILESCCn1nc(C)c(Cl)c1CC(NC)c1c(F)cccc1F
InChIInChI=1S/C15H18ClF2N3/c1-4-21-13(15(16)9(2)20-21)8-12(19-3)14-10(17)6-5-7-11(14)18/h5-7,12,19H,4,8H2,1-3H3
InChIKeyNMHJMIYPIBBYJA-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.65
Rot. Bonds5

About 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine (PubChem CID 79516829) has the molecular formula C15H18ClF2N3 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine
PubChem CID79516829
Molecular FormulaC15H18ClF2N3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine
SMILESCCn1nc(C)c(Cl)c1CC(NC)c1c(F)cccc1F
InChIInChI=1S/C15H18ClF2N3/c1-4-21-13(15(16)9(2)20-21)8-12(19-3)14-10(17)6-5-7-11(14)18/h5-7,12,19H,4,8H2,1-3H3
InChIKeyNMHJMIYPIBBYJA-UHFFFAOYSA-N
XLogP3.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-3-fluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
CID 104998655
1-(3-bromo-2-fluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
CID 107953244
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine
CID 104998643
1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
CID 107985122
1-(2-bromo-6-fluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanamine
CID 114886690
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 81270097
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,4-dichlorophenyl)-N-methylethanamine
CID 104998798
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine
CID 104998054
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-1-(3-methylimidazol-4-yl)ethanamine
CID 82903138
1-(2-chloro-6-fluorophenyl)-2-(1,3-diethylpyrazol-5-yl)-N-methylethanamine
CID 105001764
[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-6-fluorophenyl)ethyl]hydrazine
CID 105280339
[1-(3-bromo-2-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethyl]hydrazine
CID 105317005

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine (CID 79516829) is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine is CCn1nc(C)c(Cl)c1CC(NC)c1c(F)cccc1F.
What is the InChIKey of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine?
The InChIKey is NMHJMIYPIBBYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3/c1-4-21-13(15(16)9(2)20-21)8-12(19-3)14-10(17)6-5-7-11(14)18/h5-7,12,19H,4,8H2,1-3H3.
What are the key properties of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine?
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine has a molecular weight of 313.78 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 79516829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).