2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine

C14H16BrCl2N3 — CID 81492694

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(Br)c(C)nn1C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16BrCl2N3/c1-8-14(15)13(20(3)19-8)7-12(18-2)9-4-5-10(16)11(17)6-9/h4-6,12,18H,7H2,1-3H3
InChIKeyXLNPIQXAXSQHOE-UHFFFAOYSA-N
MW377.11 g/mol
LogP4.30
Rot. Bonds4

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine (PubChem CID 81492694) has the molecular formula C14H16BrCl2N3 and a molecular weight of 377.11 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine
PubChem CID81492694
Molecular FormulaC14H16BrCl2N3
Molecular Weight377.11 g/mol
Exact Mass374.99
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(Br)c(C)nn1C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16BrCl2N3/c1-8-14(15)13(20(3)19-8)7-12(18-2)9-4-5-10(16)11(17)6-9/h4-6,12,18H,7H2,1-3H3
InChIKeyXLNPIQXAXSQHOE-UHFFFAOYSA-N
XLogP4.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.11
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 114330434
[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethyl]hydrazine
CID 105317811
1-(3-bromo-4-chlorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 115567182
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 105000387
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105160975
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine
CID 105000198
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
CID 106848854
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methyl-4-pyridinyl)ethanamine
CID 106755458
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 105161053
[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-bromo-4-methoxyphenyl)ethyl]hydrazine
CID 105317885
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)-N-ethylethanamine
CID 105160960
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanamine
CID 105000382

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine (CID 81492694) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine is CNC(Cc1c(Br)c(C)nn1C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine?
The InChIKey is XLNPIQXAXSQHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrCl2N3/c1-8-14(15)13(20(3)19-8)7-12(18-2)9-4-5-10(16)11(17)6-9/h4-6,12,18H,7H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine has a molecular weight of 377.11 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine is sourced from PubChem (CID 81492694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).