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

C16H21BrClN3 — CID 107985122

IUPAC1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
SMILESCCn1nc(C)c(Cl)c1CC(NC)c1cccc(C)c1Br
InChIInChI=1S/C16H21BrClN3/c1-5-21-14(16(18)11(3)20-21)9-13(19-4)12-8-6-7-10(2)15(12)17/h6-8,13,19H,5,9H2,1-4H3
InChIKeyRYZWQXPRVKIAOZ-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.44
Rot. Bonds5

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

1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine (PubChem CID 107985122) has the molecular formula C16H21BrClN3 and a molecular weight of 370.72 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
PubChem CID107985122
Molecular FormulaC16H21BrClN3
Molecular Weight370.72 g/mol
Exact Mass369.06
IUPAC Name1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
SMILESCCn1nc(C)c(Cl)c1CC(NC)c1cccc(C)c1Br
InChIInChI=1S/C16H21BrClN3/c1-5-21-14(16(18)11(3)20-21)9-13(19-4)12-8-6-7-10(2)15(12)17/h6-8,13,19H,5,9H2,1-4H3
InChIKeyRYZWQXPRVKIAOZ-UHFFFAOYSA-N
XLogP4.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.44
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-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)-1-(2,6-difluorophenyl)-N-methylethanamine
CID 79516829
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
[1-(3-bromo-2-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethyl]hydrazine
CID 105317005
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2-fluoro-4-methylphenyl)-N-methylethanamine
CID 104998643
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanamine
CID 107985117
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-1-(3-methylimidazol-4-yl)ethanamine
CID 82903138
[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-2-pyridinyl)ethyl]hydrazine
CID 105209109
1-(2-bromo-3-methylphenyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 114024237

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine (CID 107985122) is 1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine is CCn1nc(C)c(Cl)c1CC(NC)c1cccc(C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine?
The InChIKey is RYZWQXPRVKIAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3/c1-5-21-14(16(18)11(3)20-21)9-13(19-4)12-8-6-7-10(2)15(12)17/h6-8,13,19H,5,9H2,1-4H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine?
1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine has a molecular weight of 370.72 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine is sourced from PubChem (CID 107985122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).