tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

C15H25BN2O4 — CID 53216815

IUPACtert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H25BN2O4/c1-10-11(16-21-14(5,6)15(7,8)22-16)9-18(17-10)12(19)20-13(2,3)4/h9H,1-8H3
InChIKeyCQZGWEHXOJJYPA-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.27
Rot. Bonds1

About tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (PubChem CID 53216815) has the molecular formula C15H25BN2O4 and a molecular weight of 308.19 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
PubChem CID53216815
Molecular FormulaC15H25BN2O4
Molecular Weight308.19 g/mol
Exact Mass308.19
IUPAC Nametert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H25BN2O4/c1-10-11(16-21-14(5,6)15(7,8)22-16)9-18(17-10)12(19)20-13(2,3)4/h9H,1-8H3
InChIKeyCQZGWEHXOJJYPA-UHFFFAOYSA-N
XLogP2.27
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
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 tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (CID 53216815) is tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The InChIKey is CQZGWEHXOJJYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O4/c1-10-11(16-21-14(5,6)15(7,8)22-16)9-18(17-10)12(19)20-13(2,3)4/h9H,1-8H3.
What are the key properties of tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 308.19 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 53216815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).