1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C18H31BN2O2 — CID 89497989

IUPAC1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCc1c(B2OC(C)(C)C(C)(C)O2)cnn1CC1CCCCC1
InChIInChI=1S/C18H31BN2O2/c1-6-16-15(19-22-17(2,3)18(4,5)23-19)12-20-21(16)13-14-10-8-7-9-11-14/h12,14H,6-11,13H2,1-5H3
InChIKeyZCBRAVWKYWPJHG-UHFFFAOYSA-N
MW318.27 g/mol
LogP3.33
Rot. Bonds4

About 1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 89497989) has the molecular formula C18H31BN2O2 and a molecular weight of 318.27 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID89497989
Molecular FormulaC18H31BN2O2
Molecular Weight318.27 g/mol
Exact Mass318.25
IUPAC Name1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCc1c(B2OC(C)(C)C(C)(C)O2)cnn1CC1CCCCC1
InChIInChI=1S/C18H31BN2O2/c1-6-16-15(19-22-17(2,3)18(4,5)23-19)12-20-21(16)13-14-10-8-7-9-11-14/h12,14H,6-11,13H2,1-5H3
InChIKeyZCBRAVWKYWPJHG-UHFFFAOYSA-N
XLogP3.33
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 89497989) is 1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCc1c(B2OC(C)(C)C(C)(C)O2)cnn1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is ZCBRAVWKYWPJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BN2O2/c1-6-16-15(19-22-17(2,3)18(4,5)23-19)12-20-21(16)13-14-10-8-7-9-11-14/h12,14H,6-11,13H2,1-5H3.
What are the key properties of 1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 318.27 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 89497989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).