3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine

C12H19BrF3N3 — CID 105002376

IUPAC3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
SMILESCCNC(Cc1c(Br)c(CC)nn1CC)C(F)(F)F
InChIInChI=1S/C12H19BrF3N3/c1-4-8-11(13)9(19(6-3)18-8)7-10(17-5-2)12(14,15)16/h10,17H,4-7H2,1-3H3
InChIKeyNYDVIYXXBCWZMT-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.31
Rot. Bonds6

About 3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine

3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine (PubChem CID 105002376) has the molecular formula C12H19BrF3N3 and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
PubChem CID105002376
Molecular FormulaC12H19BrF3N3
Molecular Weight342.20 g/mol
Exact Mass341.07
IUPAC Name3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
SMILESCCNC(Cc1c(Br)c(CC)nn1CC)C(F)(F)F
InChIInChI=1S/C12H19BrF3N3/c1-4-8-11(13)9(19(6-3)18-8)7-10(17-5-2)12(14,15)16/h10,17H,4-7H2,1-3H3
InChIKeyNYDVIYXXBCWZMT-UHFFFAOYSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-3-methoxy-3-methylpentan-2-amine
CID 116757908
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 104998740
1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyloctan-2-amine
CID 105002335
4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole
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2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2,2-dimethylcyclopropyl)-N-ethylethanamine
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4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
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1-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
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CID 66033443
2-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(5-methylthiophen-2-yl)ethanamine
CID 105002467
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)-N-ethylethanamine
CID 105002408
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103215689
1-(4-bromo-1,3-diethylpyrazol-5-yl)-4-ethylhexane-2,3-diol
CID 103459826

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine (CID 105002376) is 3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine is CCNC(Cc1c(Br)c(CC)nn1CC)C(F)(F)F.
What is the InChIKey of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine?
The InChIKey is NYDVIYXXBCWZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrF3N3/c1-4-8-11(13)9(19(6-3)18-8)7-10(17-5-2)12(14,15)16/h10,17H,4-7H2,1-3H3.
What are the key properties of 3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine?
3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine has a molecular weight of 342.20 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 105002376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).