3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide

C30H49BN4O5Si — CID 174013065

About 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide

3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide (PubChem CID 174013065) has the molecular formula C30H49BN4O5Si and a molecular weight of 584.64 g/mol. Its IUPAC name is 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide
• PubChem CID: 174013065
• Molecular Formula: C30H49BN4O5Si
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.36
• IUPAC Name: 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide
• SMILES: C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(C)(C)O[Si](C)(C)C(C)(C)C)c(B3OCC(C)(C)CO3)c2)n1
• InChI: InChI=1S/C30H49BN4O5Si/c1-20-13-14-37-17-25(20)35-16-22(26(32)36)27(34-35)33-21-11-12-23(30(7,8)40-41(9,10)28(2,3)4)24(15-21)31-38-18-29(5,6)19-39-31/h11-12,15-16,20,25H,13-14,17-19H2,1-10H3,(H2,32,36)(H,33,34)/t20-,25-/m1/s1
• InChIKey: IOLXQTYXVNBUQL-CJFMBICVSA-N
• XLogP: 5.35
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide (CID 174013065) is 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide is C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(C)(C)O[Si](C)(C)C(C)(C)C)c(B3OCC(C)(C)CO3)c2)n1.

What is the InChIKey of 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide?

The InChIKey is IOLXQTYXVNBUQL-CJFMBICVSA-N. The full InChI is InChI=1S/C30H49BN4O5Si/c1-20-13-14-37-17-25(20)35-16-22(26(32)36)27(34-35)33-21-11-12-23(30(7,8)40-41(9,10)28(2,3)4)24(15-21)31-38-18-29(5,6)19-39-31/h11-12,15-16,20,25H,13-14,17-19H2,1-10H3,(H2,32,36)(H,33,34)/t20-,25-/m1/s1.

What are the key properties of 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide?

3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 584.64 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)anilino]-1-[(3S,4R)-4-methyloxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 174013065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).