6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

C20H27BN4O3 — CID 140872483

IUPAC6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCC1(C)OB(c2cc(OCCN3CCCC3)cn3ncc(C#N)c23)OC1(C)C
InChIInChI=1S/C20H27BN4O3/c1-19(2)20(3,4)28-21(27-19)17-11-16(26-10-9-24-7-5-6-8-24)14-25-18(17)15(12-22)13-23-25/h11,13-14H,5-10H2,1-4H3
InChIKeyNSMJRIIIFLPIKF-UHFFFAOYSA-N
MW382.27 g/mol
LogP1.98
Rot. Bonds5

About 6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 140872483) has the molecular formula C20H27BN4O3 and a molecular weight of 382.27 g/mol. Its IUPAC name is 6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID140872483
Molecular FormulaC20H27BN4O3
Molecular Weight382.27 g/mol
Exact Mass382.22
IUPAC Name6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCC1(C)OB(c2cc(OCCN3CCCC3)cn3ncc(C#N)c23)OC1(C)C
InChIInChI=1S/C20H27BN4O3/c1-19(2)20(3,4)28-21(27-19)17-11-16(26-10-9-24-7-5-6-8-24)14-25-18(17)15(12-22)13-23-25/h11,13-14H,5-10H2,1-4H3
InChIKeyNSMJRIIIFLPIKF-UHFFFAOYSA-N
XLogP1.98
TPSA72.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 140872483) is 6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is CC1(C)OB(c2cc(OCCN3CCCC3)cn3ncc(C#N)c23)OC1(C)C.
What is the InChIKey of 6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is NSMJRIIIFLPIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN4O3/c1-19(2)20(3,4)28-21(27-19)17-11-16(26-10-9-24-7-5-6-8-24)14-25-18(17)15(12-22)13-23-25/h11,13-14H,5-10H2,1-4H3.
What are the key properties of 6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 382.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-pyrrolidin-1-ylethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 140872483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).