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

C22H24BBrN6O2 — CID 160642851

IUPAC3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
SMILESBrc1cnn(-c2cccnc2)c1.CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C
InChIInChI=1S/C14H18BN3O2.C8H6BrN3/c1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;9-7-4-11-12(6-7)8-2-1-3-10-5-8/h5-10H,1-4H3;1-6H
InChIKeyRJKDNNSYUUNGRN-UHFFFAOYSA-N
MW495.19 g/mol
LogP3.60
Rot. Bonds3

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

3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (PubChem CID 160642851) has the molecular formula C22H24BBrN6O2 and a molecular weight of 495.19 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
PubChem CID160642851
Molecular FormulaC22H24BBrN6O2
Molecular Weight495.19 g/mol
Exact Mass494.12
IUPAC Name3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
SMILESBrc1cnn(-c2cccnc2)c1.CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C
InChIInChI=1S/C14H18BN3O2.C8H6BrN3/c1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;9-7-4-11-12(6-7)8-2-1-3-10-5-8/h5-10H,1-4H3;1-6H
InChIKeyRJKDNNSYUUNGRN-UHFFFAOYSA-N
XLogP3.60
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.19
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(Pyridin-2-ylmethyl)-1H-pyrazole-4-boronic acid, pinacol ester
CID 17999186
3-(1H-pyrazol-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66521250
4-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)pyridine
CID 66521283
1-(5-Fluoro-3-pyridyl)pyrazole-4-boronic Acid Pinacol Ester
CID 58336789
3-fluoro-5-(3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)pyridine
CID 68194609
1-(6-Fluoropyridin-3-yl)-1H-pyrazole-4-boronic Acid Pinacol Ester
CID 145926833
3-[3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-5-fluoro-pyridine
CID 168831985
5-[3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoro-pyridine
CID 168832004
2-[5-[2-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylpyrazol-3-yl]pyrazine
CID 171111480
2-[1-Ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyrazine
CID 171111481
2-[5-[2-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyrazine
CID 171111482
2-[5-[2-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methylpropyl)pyrazol-3-yl]pyrazine
CID 171111484

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The IUPAC name of 3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (CID 160642851) is 3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is Brc1cnn(-c2cccnc2)c1.CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
The InChIKey is RJKDNNSYUUNGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O2.C8H6BrN3/c1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;9-7-4-11-12(6-7)8-2-1-3-10-5-8/h5-10H,1-4H3;1-6H.
What are the key properties of 3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?
3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine has a molecular weight of 495.19 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)pyridine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 160642851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).