1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine

C9H14BrF2N3 — CID 103517138

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine
SMILESCNC(c1c(Br)cnn1C(C)C)C(F)F
InChIInChI=1S/C9H14BrF2N3/c1-5(2)15-8(6(10)4-14-15)7(13-3)9(11)12/h4-5,7,9,13H,1-3H3
InChIKeyFPBJKYGIRKVDSJ-UHFFFAOYSA-N
MW282.13 g/mol
LogP2.75
Rot. Bonds4

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine (PubChem CID 103517138) has the molecular formula C9H14BrF2N3 and a molecular weight of 282.13 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine
PubChem CID103517138
Molecular FormulaC9H14BrF2N3
Molecular Weight282.13 g/mol
Exact Mass281.03
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine
SMILESCNC(c1c(Br)cnn1C(C)C)C(F)F
InChIInChI=1S/C9H14BrF2N3/c1-5(2)15-8(6(10)4-14-15)7(13-3)9(11)12/h4-5,7,9,13H,1-3H3
InChIKeyFPBJKYGIRKVDSJ-UHFFFAOYSA-N
XLogP2.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
CID 103517190
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-phenylbutan-1-amine
CID 105042151
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 114660210
2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-fluoroethanamine
CID 114667634
[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-ethylbutyl]hydrazine
CID 105336913
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,3-dimethylbutan-1-amine
CID 105042339
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 114649211
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methoxy-N,3-dimethylbutan-1-amine
CID 105183990
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methylnonan-1-amine
CID 105041983
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-(2,4-dibromophenyl)-N-methylmethanamine
CID 107946798
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-(4-chloro-2,5-difluorophenyl)-N-methylmethanamine
CID 105042139
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 114648607

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine (CID 103517138) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine is CNC(c1c(Br)cnn1C(C)C)C(F)F.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine?
The InChIKey is FPBJKYGIRKVDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2N3/c1-5(2)15-8(6(10)4-14-15)7(13-3)9(11)12/h4-5,7,9,13H,1-3H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine has a molecular weight of 282.13 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine is sourced from PubChem (CID 103517138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).