N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine

C16H28BrN3 — CID 105042331

IUPACN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C(C)C)C1C(C)(C)C1(C)C
InChIInChI=1S/C16H28BrN3/c1-8-18-12(14-15(4,5)16(14,6)7)13-11(17)9-19-20(13)10(2)3/h9-10,12,14,18H,8H2,1-7H3
InChIKeyVMNGTGRTPVGZBB-UHFFFAOYSA-N
MW342.33 g/mol
LogP4.56
Rot. Bonds5

About N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine (PubChem CID 105042331) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
PubChem CID105042331
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C(C)C)C1C(C)(C)C1(C)C
InChIInChI=1S/C16H28BrN3/c1-8-18-12(14-15(4,5)16(14,6)7)13-11(17)9-19-20(13)10(2)3/h9-10,12,14,18H,8H2,1-7H3
InChIKeyVMNGTGRTPVGZBB-UHFFFAOYSA-N
XLogP4.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105040348
N-[(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105048332
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine
CID 114649226
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
CID 114657756
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 114658168
N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 114660353
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106444980
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopropyl)methyl]propan-1-amine
CID 114655928
[(4-bromo-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]hydrazine
CID 105336237
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(5-methylpyrimidin-2-yl)methyl]ethanamine
CID 114659820
N-[6-bicyclo[3.1.0]hexanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine
CID 105042082
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-ethyl-2-methyl-2-methylsulfonylpropan-1-amine
CID 105042087

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine (CID 105042331) is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine is CCNC(c1c(Br)cnn1C(C)C)C1C(C)(C)C1(C)C.
What is the InChIKey of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine?
The InChIKey is VMNGTGRTPVGZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-8-18-12(14-15(4,5)16(14,6)7)13-11(17)9-19-20(13)10(2)3/h9-10,12,14,18H,8H2,1-7H3.
What are the key properties of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine?
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine has a molecular weight of 342.33 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine is sourced from PubChem (CID 105042331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).