2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine

C16H21ClFN3 — CID 104998643

IUPAC2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine
SMILESCCn1nc(C)c(Cl)c1CC(NC)c1ccc(C)cc1F
InChIInChI=1S/C16H21ClFN3/c1-5-21-15(16(17)11(3)20-21)9-14(19-4)12-7-6-10(2)8-13(12)18/h6-8,14,19H,5,9H2,1-4H3
InChIKeyLKDHLJQBARQJLJ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.82
Rot. Bonds5

About 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine (PubChem CID 104998643) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine
PubChem CID104998643
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC Name2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine
SMILESCCn1nc(C)c(Cl)c1CC(NC)c1ccc(C)cc1F
InChIInChI=1S/C16H21ClFN3/c1-5-21-15(16(17)11(3)20-21)9-14(19-4)12-7-6-10(2)8-13(12)18/h6-8,14,19H,5,9H2,1-4H3
InChIKeyLKDHLJQBARQJLJ-UHFFFAOYSA-N
XLogP3.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine
CID 79516829
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
1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
CID 107985122
[1-(2-bromo-5-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethyl]hydrazine
CID 105317018
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-1-(3-methylimidazol-4-yl)ethanamine
CID 82903138
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)ethanol
CID 115812822
[1-(4-bromo-2-chlorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethyl]hydrazine
CID 105317004
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine
CID 104998054
2-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine
CID 115841386

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine (CID 104998643) is 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine is CCn1nc(C)c(Cl)c1CC(NC)c1ccc(C)cc1F.
What is the InChIKey of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine?
The InChIKey is LKDHLJQBARQJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-5-21-15(16(17)11(3)20-21)9-14(19-4)12-7-6-10(2)8-13(12)18/h6-8,14,19H,5,9H2,1-4H3.
What are the key properties of 2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine?
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine has a molecular weight of 309.82 g/mol, XLogP of 3.82, 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-fluoro-4-methylphenyl)-N-methylethanamine is sourced from PubChem (CID 104998643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).