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

C17H27BN2O4 — CID 91658869

IUPACtert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c(C2CC2)n1
InChIInChI=1S/C17H27BN2O4/c1-15(2,3)22-14(21)20-10-12(13(19-20)11-8-9-11)18-23-16(4,5)17(6,7)24-18/h10-11H,8-9H2,1-7H3
InChIKeyDUYMAVKOQYYUCM-UHFFFAOYSA-N
MW334.23 g/mol
LogP2.84
Rot. Bonds2

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

tert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (PubChem CID 91658869) has the molecular formula C17H27BN2O4 and a molecular weight of 334.23 g/mol. Its IUPAC name is tert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
PubChem CID91658869
Molecular FormulaC17H27BN2O4
Molecular Weight334.23 g/mol
Exact Mass334.21
IUPAC Nametert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c(C2CC2)n1
InChIInChI=1S/C17H27BN2O4/c1-15(2,3)22-14(21)20-10-12(13(19-20)11-8-9-11)18-23-16(4,5)17(6,7)24-18/h10-11H,8-9H2,1-7H3
InChIKeyDUYMAVKOQYYUCM-UHFFFAOYSA-N
XLogP2.84
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-propyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 66509566
3-cyclopropyl-1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 60136531
1-methyl-3-(propan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 75356280
3-ethyl-1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 79661133
3-cyclopropyl-1-ethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 125461589
Tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]pyrazole-1-carboxylate
CID 164510870
Tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-1H-pyrazole-1-carboxylate
CID 53216815
3-Tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
CID 66669091
3-(2,2-Dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
CID 66699947
5-Cyclopropyl-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 67515216
Tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-methylpyrazole-1-carboxylate
CID 89144765
1-(Cyclohexylmethyl)-5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 89497989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (CID 91658869) is tert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c(C2CC2)n1.
What is the InChIKey of tert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
The InChIKey is DUYMAVKOQYYUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O4/c1-15(2,3)22-14(21)20-10-12(13(19-20)11-8-9-11)18-23-16(4,5)17(6,7)24-18/h10-11H,8-9H2,1-7H3.
What are the key properties of tert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?
tert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 334.23 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 91658869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).