1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H19BrF3N3O2 — CID 103148376

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCNC(CCOCC(F)(F)F)c1c(Br)cnn1CCOC
InChIInChI=1S/C12H19BrF3N3O2/c1-17-10(3-5-21-8-12(14,15)16)11-9(13)7-18-19(11)4-6-20-2/h7,10,17H,3-6,8H2,1-2H3
InChIKeyHGYZAGOLMDQDJC-UHFFFAOYSA-N
MW374.20 g/mol
LogP2.52
Rot. Bonds9

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103148376) has the molecular formula C12H19BrF3N3O2 and a molecular weight of 374.20 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103148376
Molecular FormulaC12H19BrF3N3O2
Molecular Weight374.20 g/mol
Exact Mass373.06
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCNC(CCOCC(F)(F)F)c1c(Br)cnn1CCOC
InChIInChI=1S/C12H19BrF3N3O2/c1-17-10(3-5-21-8-12(14,15)16)11-9(13)7-18-19(11)4-6-20-2/h7,10,17H,3-6,8H2,1-2H3
InChIKeyHGYZAGOLMDQDJC-UHFFFAOYSA-N
XLogP2.52
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[4-Bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methoxy-3-methylbutyl]hydrazine
CID 103025493
1-(4-Bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
CID 103029368
1-(4-bromo-1-ethylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
CID 103029369
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxy-N,3-dimethylbutan-1-amine
CID 103029374
1-(4-Bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
CID 103029378
1-(4-bromo-1-propylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
CID 103029380
1-(4-Bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
CID 103029384
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-3-methoxy-3-methylbutan-1-amine
CID 103029385
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
CID 103029386
1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103029500
1-(4-Bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-1-amine
CID 103029501
1-(4-bromo-1-methylpyrazol-5-yl)-3-methoxy-3-methyl-N-propylbutan-1-amine
CID 103029502

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103148376) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is CNC(CCOCC(F)(F)F)c1c(Br)cnn1CCOC.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is HGYZAGOLMDQDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3N3O2/c1-17-10(3-5-21-8-12(14,15)16)11-9(13)7-18-19(11)4-6-20-2/h7,10,17H,3-6,8H2,1-2H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 374.20 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103148376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).