tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C23H27N5O5S — CID 58196620

About tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 58196620) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
• PubChem CID: 58196620
• Molecular Formula: C23H27N5O5S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.17
• IUPAC Name: tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
• SMILES: CN(c1cccc(-c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=O)c3n2)c1)S(C)(=O)=O
• InChI: InChI=1S/C23H27N5O5S/c1-23(2,3)33-22(30)27(17-9-10-17)20-12-19(25-21-16(14-29)13-24-28(20)21)15-7-6-8-18(11-15)26(4)34(5,31)32/h6-8,11-14,17H,9-10H2,1-5H3
• InChIKey: LQHHLPABLNBEPT-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 114.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The IUPAC name of tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 58196620) is tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The canonical SMILES for tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CN(c1cccc(-c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=O)c3n2)c1)S(C)(=O)=O.

What is the InChIKey of tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The InChIKey is LQHHLPABLNBEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-23(2,3)33-22(30)27(17-9-10-17)20-12-19(25-21-16(14-29)13-24-28(20)21)15-7-6-8-18(11-15)26(4)34(5,31)32/h6-8,11-14,17H,9-10H2,1-5H3.

What are the key properties of tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 485.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-[methyl(methylsulfonyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 58196620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).