1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C16H23BN4O3 — CID 67016430

IUPAC1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCc1cc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)n[nH]1
InChIInChI=1S/C16H23BN4O3/c1-10-7-13(20-19-10)18-12-8-11(9-21(6)14(12)22)17-23-15(2,3)16(4,5)24-17/h7-9H,1-6H3,(H2,18,19,20)
InChIKeyMNYSOPIXFJOBSB-UHFFFAOYSA-N
MW330.20 g/mol
LogP1.46
Rot. Bonds3

About 1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 67016430) has the molecular formula C16H23BN4O3 and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID67016430
Molecular FormulaC16H23BN4O3
Molecular Weight330.20 g/mol
Exact Mass330.19
IUPAC Name1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCc1cc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)n[nH]1
InChIInChI=1S/C16H23BN4O3/c1-10-7-13(20-19-10)18-12-8-11(9-21(6)14(12)22)17-23-15(2,3)16(4,5)24-17/h7-9H,1-6H3,(H2,18,19,20)
InChIKeyMNYSOPIXFJOBSB-UHFFFAOYSA-N
XLogP1.46
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 51.46
H-Bond Donors ≤ 52
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-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 67016430) is 1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is Cc1cc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)n[nH]1.
What is the InChIKey of 1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is MNYSOPIXFJOBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN4O3/c1-10-7-13(20-19-10)18-12-8-11(9-21(6)14(12)22)17-23-15(2,3)16(4,5)24-17/h7-9H,1-6H3,(H2,18,19,20).
What are the key properties of 1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 330.20 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 67016430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).