1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine

C12H12BrClFN3 — CID 114650403

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine
SMILESCn1ncc(Br)c1C(N)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H12BrClFN3/c1-18-12(9(13)6-17-18)11(16)4-7-2-3-8(15)5-10(7)14/h2-3,5-6,11H,4,16H2,1H3
InChIKeyUCANCMGIUUYXSP-UHFFFAOYSA-N
MW332.60 g/mol
LogP3.22
Rot. Bonds3

About 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine

1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine (PubChem CID 114650403) has the molecular formula C12H12BrClFN3 and a molecular weight of 332.60 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine
PubChem CID114650403
Molecular FormulaC12H12BrClFN3
Molecular Weight332.60 g/mol
Exact Mass330.99
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine
SMILESCn1ncc(Br)c1C(N)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H12BrClFN3/c1-18-12(9(13)6-17-18)11(16)4-7-2-3-8(15)5-10(7)14/h2-3,5-6,11H,4,16H2,1H3
InChIKeyUCANCMGIUUYXSP-UHFFFAOYSA-N
XLogP3.22
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.60
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenyl)-1-(1,4-dimethylpyrazol-5-yl)ethanamine
CID 112742305
2-(2-chloro-4-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-ethylethanamine
CID 114650423
3-(2-chloro-4-fluorophenyl)-2-(1,4-dimethylpyrazol-5-yl)propanamide
CID 91277449
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine
CID 114646758
1-(2-bromo-4-fluorophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
CID 63420117
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
1-(3-bromo-5-fluorophenyl)-2-(2-chloro-4-fluorophenyl)ethanamine
CID 66425660
2-(2-chloro-4-fluorophenyl)-1-(4-methyl-3-pyridinyl)ethanamine
CID 66273987
2-(4-bromo-2-chlorophenyl)-1-(2-bromo-4-fluorophenyl)ethanamine
CID 105037980
1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
CID 55118420
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-chlorophenyl)ethanamine
CID 114649028
1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 63890430

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine (CID 114650403) is 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine is Cn1ncc(Br)c1C(N)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine?
The InChIKey is UCANCMGIUUYXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFN3/c1-18-12(9(13)6-17-18)11(16)4-7-2-3-8(15)5-10(7)14/h2-3,5-6,11H,4,16H2,1H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine?
1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine has a molecular weight of 332.60 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-2-(2-chloro-4-fluorophenyl)ethanamine is sourced from PubChem (CID 114650403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).