3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C23H34BN3O2 — CID 170556482

IUPAC3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1nn(CC2CCCCC2)c(C)c1-c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C23H34BN3O2/c1-16-21(17(2)27(26-16)15-18-10-8-7-9-11-18)19-12-20(14-25-13-19)24-28-22(3,4)23(5,6)29-24/h12-14,18H,7-11,15H2,1-6H3
InChIKeyGFQFCBVWBCRDGN-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.44
Rot. Bonds4

About 3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 170556482) has the molecular formula C23H34BN3O2 and a molecular weight of 395.36 g/mol. Its IUPAC name is 3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID170556482
Molecular FormulaC23H34BN3O2
Molecular Weight395.36 g/mol
Exact Mass395.27
IUPAC Name3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1nn(CC2CCCCC2)c(C)c1-c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C23H34BN3O2/c1-16-21(17(2)27(26-16)15-18-10-8-7-9-11-18)19-12-20(14-25-13-19)24-28-22(3,4)23(5,6)29-24/h12-14,18H,7-11,15H2,1-6H3
InChIKeyGFQFCBVWBCRDGN-UHFFFAOYSA-N
XLogP4.44
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.44
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-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 170556482) is 3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1nn(CC2CCCCC2)c(C)c1-c1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is GFQFCBVWBCRDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BN3O2/c1-16-21(17(2)27(26-16)15-18-10-8-7-9-11-18)19-12-20(14-25-13-19)24-28-22(3,4)23(5,6)29-24/h12-14,18H,7-11,15H2,1-6H3.
What are the key properties of 3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 395.36 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 170556482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).