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

C21H27N2+ — CID 87613557

IUPAC8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium
SMILESCC(C)CC1=C2C=CC=C[N+]2(Cc2ccccc2)N=C1C(C)C
InChIInChI=1S/C21H27N2/c1-16(2)14-19-20-12-8-9-13-23(20,22-21(19)17(3)4)15-18-10-6-5-7-11-18/h5-13,16-17H,14-15H2,1-4H3/q+1
InChIKeyYUOQNJWPZMNNFF-UHFFFAOYSA-N
MW307.46 g/mol
LogP5.41
Rot. Bonds5

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

8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium (PubChem CID 87613557) has the molecular formula C21H27N2+ and a molecular weight of 307.46 g/mol. Its IUPAC name is 8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium.

Molecular Properties

Compound Name8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium
PubChem CID87613557
Molecular FormulaC21H27N2+
Molecular Weight307.46 g/mol
Exact Mass307.22
IUPAC Name8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium
SMILESCC(C)CC1=C2C=CC=C[N+]2(Cc2ccccc2)N=C1C(C)C
InChIInChI=1S/C21H27N2/c1-16(2)14-19-20-12-8-9-13-23(20,22-21(19)17(3)4)15-18-10-6-5-7-11-18/h5-13,16-17H,14-15H2,1-4H3/q+1
InChIKeyYUOQNJWPZMNNFF-UHFFFAOYSA-N
XLogP5.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.46
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium?
The IUPAC name of 8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium (CID 87613557) is 8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium.
What is the SMILES notation for 8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium?
The canonical SMILES for 8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium is CC(C)CC1=C2C=CC=C[N+]2(Cc2ccccc2)N=C1C(C)C.
What is the InChIKey of 8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium?
The InChIKey is YUOQNJWPZMNNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2/c1-16(2)14-19-20-12-8-9-13-23(20,22-21(19)17(3)4)15-18-10-6-5-7-11-18/h5-13,16-17H,14-15H2,1-4H3/q+1.
What are the key properties of 8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium?
8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium has a molecular weight of 307.46 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(2-methylpropyl)-2-propan-2-ylpyrazolo[1,5-a]pyridin-8-ium is sourced from PubChem (CID 87613557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).