N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine

C16H22BrN3 — CID 66439602

IUPACN-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(Cc2ccccc2Br)c1C(C)C
InChIInChI=1S/C16H22BrN3/c1-4-18-9-14-10-19-20(16(14)12(2)3)11-13-7-5-6-8-15(13)17/h5-8,10,12,18H,4,9,11H2,1-3H3
InChIKeyIYVCRVTZJDHKAN-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.93
Rot. Bonds6

About N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine

N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine (PubChem CID 66439602) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine
PubChem CID66439602
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC NameN-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnn(Cc2ccccc2Br)c1C(C)C
InChIInChI=1S/C16H22BrN3/c1-4-18-9-14-10-19-20(16(14)12(2)3)11-13-7-5-6-8-15(13)17/h5-8,10,12,18H,4,9,11H2,1-3H3
InChIKeyIYVCRVTZJDHKAN-UHFFFAOYSA-N
XLogP3.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine (CID 66439602) is N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine is CCNCc1cnn(Cc2ccccc2Br)c1C(C)C.
What is the InChIKey of N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine?
The InChIKey is IYVCRVTZJDHKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-4-18-9-14-10-19-20(16(14)12(2)3)11-13-7-5-6-8-15(13)17/h5-8,10,12,18H,4,9,11H2,1-3H3.
What are the key properties of N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine?
N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine has a molecular weight of 336.28 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66439602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).