tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate

C23H25ClFN5O3 — CID 170358111

About tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate

tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate (PubChem CID 170358111) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate
• PubChem CID: 170358111
• Molecular Formula: C23H25ClFN5O3
• Molecular Weight: 473.94 g/mol
• Exact Mass: 473.16
• IUPAC Name: tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate
• SMILES: C=C(F)C(=O)Nc1cccc(N(C(=O)OC(C)(C)C)c2cc(Cl)nc3c(C(C)C)cnn23)c1
• InChI: InChI=1S/C23H25ClFN5O3/c1-13(2)17-12-26-30-19(11-18(24)28-20(17)30)29(22(32)33-23(4,5)6)16-9-7-8-15(10-16)27-21(31)14(3)25/h7-13H,3H2,1-2,4-6H3,(H,27,31)
• InChIKey: OMNBQWSVRPJUQQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.94
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate?

The IUPAC name of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate (CID 170358111) is tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate?

The canonical SMILES for tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate is C=C(F)C(=O)Nc1cccc(N(C(=O)OC(C)(C)C)c2cc(Cl)nc3c(C(C)C)cnn23)c1.

What is the InChIKey of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate?

The InChIKey is OMNBQWSVRPJUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-13(2)17-12-26-30-19(11-18(24)28-20(17)30)29(22(32)33-23(4,5)6)16-9-7-8-15(10-16)27-21(31)14(3)25/h7-13H,3H2,1-2,4-6H3,(H,27,31).

What are the key properties of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate?

tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate has a molecular weight of 473.94 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate is sourced from PubChem (CID 170358111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).