1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine

C21H28N3+ — CID 91312625

IUPAC1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine
SMILESCC(C)C1=N[N+]2(Cc3ccccc3)C=CC=CC2=C1C(N)C(C)C
InChIInChI=1S/C21H28N3/c1-15(2)20(22)19-18-12-8-9-13-24(18,23-21(19)16(3)4)14-17-10-6-5-7-11-17/h5-13,15-16,20H,14,22H2,1-4H3/q+1
InChIKeyUFPTWUVXZJRBNR-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.35
Rot. Bonds5

About 1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine

1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine (PubChem CID 91312625) has the molecular formula C21H28N3+ and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine
PubChem CID91312625
Molecular FormulaC21H28N3+
Molecular Weight322.48 g/mol
Exact Mass322.23
IUPAC Name1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine
SMILESCC(C)C1=N[N+]2(Cc3ccccc3)C=CC=CC2=C1C(N)C(C)C
InChIInChI=1S/C21H28N3/c1-15(2)20(22)19-18-12-8-9-13-24(18,23-21(19)16(3)4)14-17-10-6-5-7-11-17/h5-13,15-16,20H,14,22H2,1-4H3/q+1
InChIKeyUFPTWUVXZJRBNR-UHFFFAOYSA-N
XLogP4.35
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine?
The IUPAC name of 1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine (CID 91312625) is 1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine.
What is the SMILES notation for 1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine?
The canonical SMILES for 1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine is CC(C)C1=N[N+]2(Cc3ccccc3)C=CC=CC2=C1C(N)C(C)C.
What is the InChIKey of 1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine?
The InChIKey is UFPTWUVXZJRBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N3/c1-15(2)20(22)19-18-12-8-9-13-24(18,23-21(19)16(3)4)14-17-10-6-5-7-11-17/h5-13,15-16,20H,14,22H2,1-4H3/q+1.
What are the key properties of 1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine?
1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine has a molecular weight of 322.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium-3-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 91312625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).