methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate

C24H30BN5O6 — CID 164800589

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

methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate (PubChem CID 164800589) has the molecular formula C24H30BN5O6 and a molecular weight of 495.35 g/mol. Its IUPAC name is methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate
• PubChem CID: 164800589
• Molecular Formula: C24H30BN5O6
• Molecular Weight: 495.35 g/mol
• Exact Mass: 495.23
• IUPAC Name: methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate
• SMILES: COC(=O)c1cc(Nc2nn(C3COCC[C@@H]3C#N)cc2C(N)=O)cc(C)c1B1OCC(C)(C)CO1
• InChI: InChI=1S/C24H30BN5O6/c1-14-7-16(8-17(23(32)33-4)20(14)25-35-12-24(2,3)13-36-25)28-22-18(21(27)31)10-30(29-22)19-11-34-6-5-15(19)9-26/h7-8,10,15,19H,5-6,11-13H2,1-4H3,(H2,27,31)(H,28,29)/t15-,19?/m1/s1
• InChIKey: LOHXJLSDPDRMAR-NYRJJRHWSA-N
• XLogP: 1.69
• TPSA: 150.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.35
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate (CID 164800589) is methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate.

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

The canonical SMILES for methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate is COC(=O)c1cc(Nc2nn(C3COCC[C@@H]3C#N)cc2C(N)=O)cc(C)c1B1OCC(C)(C)CO1.

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

The InChIKey is LOHXJLSDPDRMAR-NYRJJRHWSA-N. The full InChI is InChI=1S/C24H30BN5O6/c1-14-7-16(8-17(23(32)33-4)20(14)25-35-12-24(2,3)13-36-25)28-22-18(21(27)31)10-30(29-22)19-11-34-6-5-15(19)9-26/h7-8,10,15,19H,5-6,11-13H2,1-4H3,(H2,27,31)(H,28,29)/t15-,19?/m1/s1.

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

methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate has a molecular weight of 495.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-carbamoyl-1-[(4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylbenzoate is sourced from PubChem (CID 164800589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).