methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate

C24H33BN4O6 — CID 174013032

About methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate

methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate (PubChem CID 174013032) has the molecular formula C24H33BN4O6 and a molecular weight of 484.36 g/mol. Its IUPAC name is methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
• PubChem CID: 174013032
• Molecular Formula: C24H33BN4O6
• Molecular Weight: 484.36 g/mol
• Exact Mass: 484.25
• IUPAC Name: methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate
• SMILES: COC(=O)Cc1cc(Nc2nn(C3COCC[C@@H]3C)cc2C(N)=O)ccc1B1OCC(C)(C)CO1
• InChI: InChI=1S/C24H33BN4O6/c1-15-7-8-33-12-20(15)29-11-18(22(26)31)23(28-29)27-17-5-6-19(16(9-17)10-21(30)32-4)25-34-13-24(2,3)14-35-25/h5-6,9,11,15,20H,7-8,10,12-14H2,1-4H3,(H2,26,31)(H,27,28)/t15-,20?/m0/s1
• InChIKey: GCLAFBHUJFKYNV-OOJLDXBWSA-N
• XLogP: 1.81
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.36
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate?

The IUPAC name of methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate (CID 174013032) is methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate.

What is the SMILES notation for methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate?

The canonical SMILES for methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate is COC(=O)Cc1cc(Nc2nn(C3COCC[C@@H]3C)cc2C(N)=O)ccc1B1OCC(C)(C)CO1.

What is the InChIKey of methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate?

The InChIKey is GCLAFBHUJFKYNV-OOJLDXBWSA-N. The full InChI is InChI=1S/C24H33BN4O6/c1-15-7-8-33-12-20(15)29-11-18(22(26)31)23(28-29)27-17-5-6-19(16(9-17)10-21(30)32-4)25-34-13-24(2,3)14-35-25/h5-6,9,11,15,20H,7-8,10,12-14H2,1-4H3,(H2,26,31)(H,27,28)/t15-,20?/m0/s1.

What are the key properties of methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate?

methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate has a molecular weight of 484.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[4-carbamoyl-1-[(4S)-4-methyloxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetate is sourced from PubChem (CID 174013032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).