2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine

C19H27BN4O2 — CID 139271223

IUPAC2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
SMILESCC1(C)OB(c2cnn(Cc3cccc(N4CCCC4)n3)c2)OC1(C)C
InChIInChI=1S/C19H27BN4O2/c1-18(2)19(3,4)26-20(25-18)15-12-21-24(13-15)14-16-8-7-9-17(22-16)23-10-5-6-11-23/h7-9,12-13H,5-6,10-11,14H2,1-4H3
InChIKeyYRRALVAQBYOCAA-UHFFFAOYSA-N
MW354.26 g/mol
LogP2.23
Rot. Bonds4

About 2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine

2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine (PubChem CID 139271223) has the molecular formula C19H27BN4O2 and a molecular weight of 354.26 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
PubChem CID139271223
Molecular FormulaC19H27BN4O2
Molecular Weight354.26 g/mol
Exact Mass354.22
IUPAC Name2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
SMILESCC1(C)OB(c2cnn(Cc3cccc(N4CCCC4)n3)c2)OC1(C)C
InChIInChI=1S/C19H27BN4O2/c1-18(2)19(3,4)26-20(25-18)15-12-21-24(13-15)14-16-8-7-9-17(22-16)23-10-5-6-11-23/h7-9,12-13H,5-6,10-11,14H2,1-4H3
InChIKeyYRRALVAQBYOCAA-UHFFFAOYSA-N
XLogP2.23
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
The IUPAC name of 2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine (CID 139271223) is 2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
The canonical SMILES for 2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine is CC1(C)OB(c2cnn(Cc3cccc(N4CCCC4)n3)c2)OC1(C)C.
What is the InChIKey of 2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
The InChIKey is YRRALVAQBYOCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN4O2/c1-18(2)19(3,4)26-20(25-18)15-12-21-24(13-15)14-16-8-7-9-17(22-16)23-10-5-6-11-23/h7-9,12-13H,5-6,10-11,14H2,1-4H3.
What are the key properties of 2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine has a molecular weight of 354.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139271223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).