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

C17H25BN4O3 — CID 58044196

IUPAC3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-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)nn1C
InChIInChI=1S/C17H25BN4O3/c1-11-8-14(20-22(11)7)19-13-9-12(10-21(6)15(13)23)18-24-16(2,3)17(4,5)25-18/h8-10H,1-7H3,(H,19,20)
InChIKeyXOTZUPSSMGMVLB-UHFFFAOYSA-N
MW344.22 g/mol
LogP1.47
Rot. Bonds3

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

3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 58044196) has the molecular formula C17H25BN4O3 and a molecular weight of 344.22 g/mol. Its IUPAC name is 3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID58044196
Molecular FormulaC17H25BN4O3
Molecular Weight344.22 g/mol
Exact Mass344.20
IUPAC Name3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-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)nn1C
InChIInChI=1S/C17H25BN4O3/c1-11-8-14(20-22(11)7)19-13-9-12(10-21(6)15(13)23)18-24-16(2,3)17(4,5)25-18/h8-10H,1-7H3,(H,19,20)
InChIKeyXOTZUPSSMGMVLB-UHFFFAOYSA-N
XLogP1.47
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 58044196) is 3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-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)nn1C.
What is the InChIKey of 3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is XOTZUPSSMGMVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN4O3/c1-11-8-14(20-22(11)7)19-13-9-12(10-21(6)15(13)23)18-24-16(2,3)17(4,5)25-18/h8-10H,1-7H3,(H,19,20).
What are the key properties of 3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 344.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 58044196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).