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

C18H29BN2O4 — CID 90387757

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

tert-butyl 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (PubChem CID 90387757) has the molecular formula C18H29BN2O4 and a molecular weight of 348.25 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
• PubChem CID: 90387757
• Molecular Formula: C18H29BN2O4
• Molecular Weight: 348.25 g/mol
• Exact Mass: 348.22
• IUPAC Name: tert-butyl 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
• SMILES: Cc1nn(C(=O)OC(C)(C)C)c(C2CC2)c1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C18H29BN2O4/c1-11-13(19-24-17(5,6)18(7,8)25-19)14(12-9-10-12)21(20-11)15(22)23-16(2,3)4/h12H,9-10H2,1-8H3
• InChIKey: KMPBUCYEKITCTH-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.25
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate (CID 90387757) is tert-butyl 5-cyclopropyl-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 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-cyclopropyl-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)c(C2CC2)c1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

The InChIKey is KMPBUCYEKITCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O4/c1-11-13(19-24-17(5,6)18(7,8)25-19)14(12-9-10-12)21(20-11)15(22)23-16(2,3)4/h12H,9-10H2,1-8H3.

What are the key properties of tert-butyl 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate?

tert-butyl 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate has a molecular weight of 348.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 90387757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).