(1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine

C24H23BrN4 — CID 27655096

IUPAC(1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine
SMILESC[C@H](NCc1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccccc1Br
InChIInChI=1S/C24H23BrN4/c1-18(22-11-5-6-12-23(22)25)27-15-21-17-29(16-19-8-3-2-4-9-19)28-24(21)20-10-7-13-26-14-20/h2-14,17-18,27H,15-16H2,1H3/t18-/m0/s1
InChIKeyMETMWUXNQIVPMG-SFHVURJKSA-N
MW447.38 g/mol
LogP5.61
Rot. Bonds7

About (1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine

(1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine (PubChem CID 27655096) has the molecular formula C24H23BrN4 and a molecular weight of 447.38 g/mol. Its IUPAC name is (1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine
PubChem CID27655096
Molecular FormulaC24H23BrN4
Molecular Weight447.38 g/mol
Exact Mass446.11
IUPAC Name(1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine
SMILESC[C@H](NCc1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccccc1Br
InChIInChI=1S/C24H23BrN4/c1-18(22-11-5-6-12-23(22)25)27-15-21-17-29(16-19-8-3-2-4-9-19)28-24(21)20-10-7-13-26-14-20/h2-14,17-18,27H,15-16H2,1H3/t18-/m0/s1
InChIKeyMETMWUXNQIVPMG-SFHVURJKSA-N
XLogP5.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine?
The IUPAC name of (1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine (CID 27655096) is (1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine is C[C@H](NCc1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccccc1Br.
What is the InChIKey of (1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine?
The InChIKey is METMWUXNQIVPMG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23BrN4/c1-18(22-11-5-6-12-23(22)25)27-15-21-17-29(16-19-8-3-2-4-9-19)28-24(21)20-10-7-13-26-14-20/h2-14,17-18,27H,15-16H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine?
(1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine has a molecular weight of 447.38 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-(2-bromophenyl)ethanamine is sourced from PubChem (CID 27655096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).