3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate

C18H33BN2O4 — CID 123381234

IUPAC3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCCC(C)(C)CCOC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1
InChIInChI=1S/C18H33BN2O4/c1-9-16(2,3)10-11-23-15(22)13-12-14(21(8)20-13)19-24-17(4,5)18(6,7)25-19/h12-13,20H,9-11H2,1-8H3
InChIKeyITHYXMINVFZDTN-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.69
Rot. Bonds6

About 3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate

3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (PubChem CID 123381234) has the molecular formula C18H33BN2O4 and a molecular weight of 352.28 g/mol. Its IUPAC name is 3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
PubChem CID123381234
Molecular FormulaC18H33BN2O4
Molecular Weight352.28 g/mol
Exact Mass352.25
IUPAC Name3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate
SMILESCCC(C)(C)CCOC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1
InChIInChI=1S/C18H33BN2O4/c1-9-16(2,3)10-11-23-15(22)13-12-14(21(8)20-13)19-24-17(4,5)18(6,7)25-19/h12-13,20H,9-11H2,1-8H3
InChIKeyITHYXMINVFZDTN-UHFFFAOYSA-N
XLogP2.69
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The IUPAC name of 3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate (CID 123381234) is 3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate.
What is the SMILES notation for 3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The canonical SMILES for 3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is CCC(C)(C)CCOC(=O)C1C=C(B2OC(C)(C)C(C)(C)O2)N(C)N1.
What is the InChIKey of 3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
The InChIKey is ITHYXMINVFZDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33BN2O4/c1-9-16(2,3)10-11-23-15(22)13-12-14(21(8)20-13)19-24-17(4,5)18(6,7)25-19/h12-13,20H,9-11H2,1-8H3.
What are the key properties of 3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate?
3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate has a molecular weight of 352.28 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 123381234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).