1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C21H37BN2O3 — CID 155592948

IUPAC1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOCCCC1(Cn2ncc(B3OC(C)(C)C(C)(C)O3)c2C)CCCCC1
InChIInChI=1S/C21H37BN2O3/c1-17-18(22-26-19(2,3)20(4,5)27-22)15-23-24(17)16-21(13-10-14-25-6)11-8-7-9-12-21/h15H,7-14,16H2,1-6H3
InChIKeyYPLKHTRHTUYDRR-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.87
Rot. Bonds7

About 1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 155592948) has the molecular formula C21H37BN2O3 and a molecular weight of 376.35 g/mol. Its IUPAC name is 1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID155592948
Molecular FormulaC21H37BN2O3
Molecular Weight376.35 g/mol
Exact Mass376.29
IUPAC Name1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOCCCC1(Cn2ncc(B3OC(C)(C)C(C)(C)O3)c2C)CCCCC1
InChIInChI=1S/C21H37BN2O3/c1-17-18(22-26-19(2,3)20(4,5)27-22)15-23-24(17)16-21(13-10-14-25-6)11-8-7-9-12-21/h15H,7-14,16H2,1-6H3
InChIKeyYPLKHTRHTUYDRR-UHFFFAOYSA-N
XLogP3.87
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 155592948) is 1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is COCCCC1(Cn2ncc(B3OC(C)(C)C(C)(C)O3)c2C)CCCCC1.
What is the InChIKey of 1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is YPLKHTRHTUYDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37BN2O3/c1-17-18(22-26-19(2,3)20(4,5)27-22)15-23-24(17)16-21(13-10-14-25-6)11-8-7-9-12-21/h15H,7-14,16H2,1-6H3.
What are the key properties of 1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 376.35 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 155592948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).