3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C18H24BN3O3 — CID 166122625

IUPAC3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cnn(C3CC3)c2)c1=O
InChIInChI=1S/C18H24BN3O3/c1-17(2)18(3,4)25-19(24-17)13-8-15(16(23)21(5)11-13)12-9-20-22(10-12)14-6-7-14/h8-11,14H,6-7H2,1-5H3
InChIKeyCLPWTTJWFYVCJG-UHFFFAOYSA-N
MW341.22 g/mol
LogP1.88
Rot. Bonds3

About 3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 166122625) has the molecular formula C18H24BN3O3 and a molecular weight of 341.22 g/mol. Its IUPAC name is 3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID166122625
Molecular FormulaC18H24BN3O3
Molecular Weight341.22 g/mol
Exact Mass341.19
IUPAC Name3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cnn(C3CC3)c2)c1=O
InChIInChI=1S/C18H24BN3O3/c1-17(2)18(3,4)25-19(24-17)13-8-15(16(23)21(5)11-13)12-9-20-22(10-12)14-6-7-14/h8-11,14H,6-7H2,1-5H3
InChIKeyCLPWTTJWFYVCJG-UHFFFAOYSA-N
XLogP1.88
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 166122625) is 3-(1-cyclopropylpyrazol-4-yl)-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-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2cnn(C3CC3)c2)c1=O.
What is the InChIKey of 3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is CLPWTTJWFYVCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O3/c1-17(2)18(3,4)25-19(24-17)13-8-15(16(23)21(5)11-13)12-9-20-22(10-12)14-6-7-14/h8-11,14H,6-7H2,1-5H3.
What are the key properties of 3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 341.22 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 166122625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).