1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine

C15H26BN3O3 — CID 170589931

IUPAC1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(NC2CCOCC2)n1
InChIInChI=1S/C15H26BN3O3/c1-14(2)15(3,4)22-16(21-14)12-10-19(5)18-13(12)17-11-6-8-20-9-7-11/h10-11H,6-9H2,1-5H3,(H,17,18)
InChIKeyILACNNIGQWZYDN-UHFFFAOYSA-N
MW307.20 g/mol
LogP1.31
Rot. Bonds3

About 1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine

1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine (PubChem CID 170589931) has the molecular formula C15H26BN3O3 and a molecular weight of 307.20 g/mol. Its IUPAC name is 1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine
PubChem CID170589931
Molecular FormulaC15H26BN3O3
Molecular Weight307.20 g/mol
Exact Mass307.21
IUPAC Name1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(NC2CCOCC2)n1
InChIInChI=1S/C15H26BN3O3/c1-14(2)15(3,4)22-16(21-14)12-10-19(5)18-13(12)17-11-6-8-20-9-7-11/h10-11H,6-9H2,1-5H3,(H,17,18)
InChIKeyILACNNIGQWZYDN-UHFFFAOYSA-N
XLogP1.31
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 51.31
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 1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine?
The IUPAC name of 1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine (CID 170589931) is 1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine.
What is the SMILES notation for 1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine?
The canonical SMILES for 1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine is Cn1cc(B2OC(C)(C)C(C)(C)O2)c(NC2CCOCC2)n1.
What is the InChIKey of 1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine?
The InChIKey is ILACNNIGQWZYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BN3O3/c1-14(2)15(3,4)22-16(21-14)12-10-19(5)18-13(12)17-11-6-8-20-9-7-11/h10-11H,6-9H2,1-5H3,(H,17,18).
What are the key properties of 1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine?
1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine has a molecular weight of 307.20 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine is sourced from PubChem (CID 170589931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).