3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

C16H21BClN3O2 — CID 168831923

IUPAC3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
SMILESCc1nn(-c2ccncc2Cl)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BClN3O2/c1-10-14(17-22-15(3,4)16(5,6)23-17)11(2)21(20-10)13-7-8-19-9-12(13)18/h7-9H,1-6H3
InChIKeyZGLUUZGJHLQHMC-UHFFFAOYSA-N
MW333.63 g/mol
LogP2.84
Rot. Bonds2

About 3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (PubChem CID 168831923) has the molecular formula C16H21BClN3O2 and a molecular weight of 333.63 g/mol. Its IUPAC name is 3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
PubChem CID168831923
Molecular FormulaC16H21BClN3O2
Molecular Weight333.63 g/mol
Exact Mass333.14
IUPAC Name3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
SMILESCc1nn(-c2ccncc2Cl)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BClN3O2/c1-10-14(17-22-15(3,4)16(5,6)23-17)11(2)21(20-10)13-7-8-19-9-12(13)18/h7-9H,1-6H3
InChIKeyZGLUUZGJHLQHMC-UHFFFAOYSA-N
XLogP2.84
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.63
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The IUPAC name of 3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (CID 168831923) is 3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The canonical SMILES for 3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is Cc1nn(-c2ccncc2Cl)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The InChIKey is ZGLUUZGJHLQHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BClN3O2/c1-10-14(17-22-15(3,4)16(5,6)23-17)11(2)21(20-10)13-7-8-19-9-12(13)18/h7-9H,1-6H3.
What are the key properties of 3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine has a molecular weight of 333.63 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 168831923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).