N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

C23H27N7 — CID 86974955

IUPACN-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(C)n1cnnc1CCNCc1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C23H27N7/c1-18(2)30-17-26-27-22(30)10-12-25-14-21-16-29(15-19-7-4-3-5-8-19)28-23(21)20-9-6-11-24-13-20/h3-9,11,13,16-18,25H,10,12,14-15H2,1-2H3
InChIKeyLAXSFDFQPWYJML-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.50
Rot. Bonds9

About N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 86974955) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
PubChem CID86974955
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC NameN-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(C)n1cnnc1CCNCc1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C23H27N7/c1-18(2)30-17-26-27-22(30)10-12-25-14-21-16-29(15-19-7-4-3-5-8-19)28-23(21)20-9-6-11-24-13-20/h3-9,11,13,16-18,25H,10,12,14-15H2,1-2H3
InChIKeyLAXSFDFQPWYJML-UHFFFAOYSA-N
XLogP3.50
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 86974955) is N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is CC(C)n1cnnc1CCNCc1cn(Cc2ccccc2)nc1-c1cccnc1.
What is the InChIKey of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is LAXSFDFQPWYJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-18(2)30-17-26-27-22(30)10-12-25-14-21-16-29(15-19-7-4-3-5-8-19)28-23(21)20-9-6-11-24-13-20/h3-9,11,13,16-18,25H,10,12,14-15H2,1-2H3.
What are the key properties of N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 401.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 86974955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).